4-[3-[(1-amino-2-chloroethylidene)amino]phenyl]benzoic acid

C15H13ClN2O2 — CID 169367020

IUPAC4-[3-[(1-amino-2-chloroethylidene)amino]phenyl]benzoic acid
SMILESN/C(CCl)=N/c1cccc(-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C15H13ClN2O2/c16-9-14(17)18-13-3-1-2-12(8-13)10-4-6-11(7-5-10)15(19)20/h1-8H,9H2,(H2,17,18)(H,19,20)
InChIKeyJRIBZMKRWCKQHP-UHFFFAOYSA-N
MW288.73 g/mol
LogP3.28
Rot. Bonds4

About 4-[3-[(1-amino-2-chloroethylidene)amino]phenyl]benzoic acid

4-[3-[(1-amino-2-chloroethylidene)amino]phenyl]benzoic acid (PubChem CID 169367020) has the molecular formula C15H13ClN2O2 and a molecular weight of 288.73 g/mol. Its IUPAC name is 4-[3-[(1-amino-2-chloroethylidene)amino]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[(1-amino-2-chloroethylidene)amino]phenyl]benzoic acid
PubChem CID169367020
Molecular FormulaC15H13ClN2O2
Molecular Weight288.73 g/mol
Exact Mass288.07
IUPAC Name4-[3-[(1-amino-2-chloroethylidene)amino]phenyl]benzoic acid
SMILESN/C(CCl)=N/c1cccc(-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C15H13ClN2O2/c16-9-14(17)18-13-3-1-2-12(8-13)10-4-6-11(7-5-10)15(19)20/h1-8H,9H2,(H2,17,18)(H,19,20)
InChIKeyJRIBZMKRWCKQHP-UHFFFAOYSA-N
XLogP3.28
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.73
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N'-(3-pyridin-4-ylphenyl)ethanimidamide
CID 169367803
2-chloro-N'-(3-fluorophenyl)ethanimidamide
CID 169368865
2-[3-[(1-amino-2-chloroethylidene)amino]phenyl]-6-chloroquinoline-4-carboxylic acid
CID 169367984
3-(4-carboxyphenyl)benzoic acid
CID 11550488
3-[(1-amino-2-chloroethylidene)amino]-5-hydroxybenzoic acid
CID 169365421
4-[(1-amino-2-chloroethylidene)amino]benzamide
CID 169369705
3-[(1-amino-2-chloroethylidene)amino]-N-ethylbenzamide
CID 169365696
2-chloro-N'-[3-[5-(hydroxymethyl)furan-2-yl]phenyl]ethanimidamide
CID 169367664
3-phenylbenzoic acid;4-phenylbenzoic acid
CID 161256783
2-chloro-N'-[3-(2-methoxyphenyl)phenyl]ethanimidamide
CID 169366388
4-(3-aminophenyl)benzoic acid;hydrochloride
CID 2756354
4-[3-(2-aminoacetyl)phenyl]benzoic acid
CID 170860911

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1-amino-2-chloroethylidene)amino]phenyl]benzoic acid?
The IUPAC name of 4-[3-[(1-amino-2-chloroethylidene)amino]phenyl]benzoic acid (CID 169367020) is 4-[3-[(1-amino-2-chloroethylidene)amino]phenyl]benzoic acid.
What is the SMILES notation for 4-[3-[(1-amino-2-chloroethylidene)amino]phenyl]benzoic acid?
The canonical SMILES for 4-[3-[(1-amino-2-chloroethylidene)amino]phenyl]benzoic acid is N/C(CCl)=N/c1cccc(-c2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[3-[(1-amino-2-chloroethylidene)amino]phenyl]benzoic acid?
The InChIKey is JRIBZMKRWCKQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O2/c16-9-14(17)18-13-3-1-2-12(8-13)10-4-6-11(7-5-10)15(19)20/h1-8H,9H2,(H2,17,18)(H,19,20).
What are the key properties of 4-[3-[(1-amino-2-chloroethylidene)amino]phenyl]benzoic acid?
4-[3-[(1-amino-2-chloroethylidene)amino]phenyl]benzoic acid has a molecular weight of 288.73 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(1-amino-2-chloroethylidene)amino]phenyl]benzoic acid is sourced from PubChem (CID 169367020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).