2-(acetylamino)-5-iodobenzoic acid 5326-44-3

Details:

Identification and Related Records
【Name】
2-(acetylamino)-5-iodobenzoic acid
【CAS Registry number】
5326-44-3
【Synonyms】
2-(acetylamino)-5-iodobenzoic acid
NSC299
AC1Q5MVA
AC1L56CS
Ambcb5131550
Oprea1_221112
Oprea1_600072
2-acetamido-5-iodobenzoic acid
NSC-299
MolPort-001-886-033
HMS1676O12
2-Acetylamino-5-iodo-benzoic acid
AR-1C8380
AKOS000540897
BAS 00110832
N-ACETYL-2-AMINO-5-IODOBENZOIC ACID
【Molecular Formula】
C9H8INO3 (Products with the same molecular formula)
【Molecular Weight】
305.0692
【Inchi】
InChI=1/C9H8INO3/c1-5(12)11-8-3-2-6(10)4-7(8)9(13)14/h2-4H,1H3,(H,11,12)(H,13,14)
【Canonical SMILES】
CC(=O)NC1=C(C=C(C=C1)I)C(=O)O
【MOL File】
5326-44-3.mol
Chemical and Physical Properties
【Density】
1.941g/cm3
【Boiling Point】
475.3°C at 760 mmHg
【Refractive Index】
1.694
【Flash Point】
241.3°C
【Computed Properties】
Molecular Weight:305.06919 [g/mol]
Molecular Formula:C9H8INO3
XLogP3:2.5
H-Bond Donor:2
H-Bond Acceptor:3
Rotatable Bond Count:2
Tautomer Count:9
Exact Mass:304.954886
MonoIsotopic Mass:304.954886
Topological Polar Surface Area:66.4
Heavy Atom Count:14
Formal Charge:0
Complexity:244
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:3
Feature 3D Donor Count:1
Feature 3D Anion Count:1
Feature 3D Hydrophobe Count:1
Feature 3D Ring Count:1
Effective Rotor Count:3
Conformer Sampling RMSD:0.6
CID Conformer Count:3