1H-Pyrrole-2,4-dicarboxylicacid, 5-[[2-(aminocarbonyl)hydrazinylidene]methyl]-3-methyl-, 2,4-diethyl 5427-17-8

Details:

【Name】
1H-Pyrrole-2,4-dicarboxylicacid, 5-[[2-(aminocarbonyl)hydrazinylidene]methyl]-3-methyl-, 2,4-diethyl ester
【Iupac name】
diethyl
(5Z)-5-[(2-carbamoylhydrazinyl)methylidene]-3-methylpyrrole-2,
4-dicarboxylate
【CAS Registry number】
5427-17-8
【Synonyms】
1H-Pyrrole-2,4-dicarboxylicacid, 5-[[(aminocarbonyl)hydrazono]methyl]-3-methyl-, diethyl ester (9CI)
Pyrrole-2,4-dicarboxylic acid, 5-formyl-3-methyl-, diethyl ester,5-semicarbazone (8CI)
NSC 14484
【Molecular Formula】
C13H18 N4 O5 (Products with the same molecular formula)
【Molecular Weight】
310.3058
【Inchi】
InChI=1/C13H18N4O5/c1-4-21-11(18)9-7(3)10(12(19)22-5-2)16-8(9)6-15-17-13(14)20/h6,15H,4-5H2,1-3H3,(H3,14,17,20)/b8-6-
【Canonical SMILES】
CCOC(=O)C1=C(C(=NC1=CNNC(=O)N)C(=O)OCC)C
【Isomers smiles】
CCOC(=O)C\1=C(C(=N/C1=C\NNC(=O)N)C(=O)OCC)C
Chemical and Physical Properties
【Density】
1.36g/cm3
【Boiling Point】
°Cat760mmHg
【Refractive Index】
1.583
【Flash Point】
°C
【Computed Properties】
Molecular Weight:310.30582 [g/mol]
Molecular Formula:C13H18N4O5
XLogP3-AA:0.1
H-Bond Donor:3
H-Bond Acceptor:7
Rotatable Bond Count:8
Tautomer Count:65
Exact Mass:310.12772
MonoIsotopic Mass:310.12772
Topological Polar Surface Area:132
Heavy Atom Count:22
Formal Charge:0
Complexity:577
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:1
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:4
Feature 3D Donor Count:3
Feature 3D Ring Count:1
Effective Rotor Count:9
Conformer Sampling RMSD:0.8
CID Conformer Count:81