2-bromo-5-(5-chloro-2-cyanoanilino)benzoic acid

C14H8BrClN2O2 — CID 115296181

IUPAC2-bromo-5-(5-chloro-2-cyanoanilino)benzoic acid
SMILESN#Cc1ccc(Cl)cc1Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C14H8BrClN2O2/c15-12-4-3-10(6-11(12)14(19)20)18-13-5-9(16)2-1-8(13)7-17/h1-6,18H,(H,19,20)
InChIKeyKGLDEHKPEBGWKT-UHFFFAOYSA-N
MW351.59 g/mol
LogP4.42
Rot. Bonds3

About 2-bromo-5-(5-chloro-2-cyanoanilino)benzoic acid

2-bromo-5-(5-chloro-2-cyanoanilino)benzoic acid (PubChem CID 115296181) has the molecular formula C14H8BrClN2O2 and a molecular weight of 351.59 g/mol. Its IUPAC name is 2-bromo-5-(5-chloro-2-cyanoanilino)benzoic acid.

Molecular Properties

Compound Name2-bromo-5-(5-chloro-2-cyanoanilino)benzoic acid
PubChem CID115296181
Molecular FormulaC14H8BrClN2O2
Molecular Weight351.59 g/mol
Exact Mass349.95
IUPAC Name2-bromo-5-(5-chloro-2-cyanoanilino)benzoic acid
SMILESN#Cc1ccc(Cl)cc1Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C14H8BrClN2O2/c15-12-4-3-10(6-11(12)14(19)20)18-13-5-9(16)2-1-8(13)7-17/h1-6,18H,(H,19,20)
InChIKeyKGLDEHKPEBGWKT-UHFFFAOYSA-N
XLogP4.42
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.59
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-bromo-5-(5-chloro-2-cyanoanilino)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-acetyl-4-aminoanilino)-4-chlorobenzonitrile
CID 104612895
4-(2-bromo-5-chloroanilino)-2-chlorobenzonitrile
CID 81271577
2-bromo-5-[(3-cyano-6-methyl-2-pyridinyl)amino]benzoic acid
CID 115296132
4-bromo-2-(4-chloroanilino)benzonitrile
CID 114901338
2-(2-bromo-5-methylanilino)-4-chlorobenzonitrile
CID 82756889
2-(4-bromo-2-cyanoanilino)-5-chlorobenzoic acid
CID 82704123
5-chloro-2-(2-cyanoanilino)benzoic acid
CID 63538465
3-bromo-5-chloro-N-(5-chloro-2-cyanophenyl)benzamide
CID 107938866
4-chloro-2-(4-chloro-3-methoxyanilino)benzonitrile
CID 107621927
2-[(5-chloro-2-cyanophenyl)carbamoyl]pyridine-3-carboxylic acid
CID 63614768
2-[(5-chloro-2-cyanoanilino)methyl]benzoic acid
CID 103252963
2-chloro-4-(5-chloro-2-fluoroanilino)benzonitrile
CID 55196328

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(5-chloro-2-cyanoanilino)benzoic acid?
The IUPAC name of 2-bromo-5-(5-chloro-2-cyanoanilino)benzoic acid (CID 115296181) is 2-bromo-5-(5-chloro-2-cyanoanilino)benzoic acid.
What is the SMILES notation for 2-bromo-5-(5-chloro-2-cyanoanilino)benzoic acid?
The canonical SMILES for 2-bromo-5-(5-chloro-2-cyanoanilino)benzoic acid is N#Cc1ccc(Cl)cc1Nc1ccc(Br)c(C(=O)O)c1.
What is the InChIKey of 2-bromo-5-(5-chloro-2-cyanoanilino)benzoic acid?
The InChIKey is KGLDEHKPEBGWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrClN2O2/c15-12-4-3-10(6-11(12)14(19)20)18-13-5-9(16)2-1-8(13)7-17/h1-6,18H,(H,19,20).
What are the key properties of 2-bromo-5-(5-chloro-2-cyanoanilino)benzoic acid?
2-bromo-5-(5-chloro-2-cyanoanilino)benzoic acid has a molecular weight of 351.59 g/mol, XLogP of 4.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(5-chloro-2-cyanoanilino)benzoic acid is sourced from PubChem (CID 115296181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).