2-(4-bromo-2-cyanoanilino)-5-chlorobenzoic acid

C14H8BrClN2O2 — CID 82704123

IUPAC2-(4-bromo-2-cyanoanilino)-5-chlorobenzoic acid
SMILESN#Cc1cc(Br)ccc1Nc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C14H8BrClN2O2/c15-9-1-3-12(8(5-9)7-17)18-13-4-2-10(16)6-11(13)14(19)20/h1-6,18H,(H,19,20)
InChIKeyHPJHKCDDGXJKMW-UHFFFAOYSA-N
MW351.59 g/mol
LogP4.42
Rot. Bonds3

About 2-(4-bromo-2-cyanoanilino)-5-chlorobenzoic acid

2-(4-bromo-2-cyanoanilino)-5-chlorobenzoic acid (PubChem CID 82704123) has the molecular formula C14H8BrClN2O2 and a molecular weight of 351.59 g/mol. Its IUPAC name is 2-(4-bromo-2-cyanoanilino)-5-chlorobenzoic acid.

Molecular Properties

Compound Name2-(4-bromo-2-cyanoanilino)-5-chlorobenzoic acid
PubChem CID82704123
Molecular FormulaC14H8BrClN2O2
Molecular Weight351.59 g/mol
Exact Mass349.95
IUPAC Name2-(4-bromo-2-cyanoanilino)-5-chlorobenzoic acid
SMILESN#Cc1cc(Br)ccc1Nc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C14H8BrClN2O2/c15-9-1-3-12(8(5-9)7-17)18-13-4-2-10(16)6-11(13)14(19)20/h1-6,18H,(H,19,20)
InChIKeyHPJHKCDDGXJKMW-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

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Related Compounds

2-(4-bromo-2-cyanoanilino)-5-methylbenzoic acid
CID 82703669
5-chloro-2-(2-cyanoanilino)benzoic acid
CID 63538465
2-(4-bromo-2-cyanoanilino)-4-methylbenzoic acid
CID 82704272
2-(4-bromo-2-ethylanilino)-5-chlorobenzonitrile
CID 81292836
2-(2-bromoanilino)-5-chlorobenzoic acid
CID 55225473
2-[(4-bromobenzoyl)amino]-5-chlorobenzoic acid
CID 9320346
5-chloro-2-(2-cyano-3-methylanilino)benzoic acid
CID 107799308
4-bromo-2-(5-chloro-2-cyanophenoxy)benzoic acid
CID 63082119
5-bromo-2-(2,4-dibromoanilino)benzoic acid
CID 12925320
5-amino-2-(5-bromo-2-chloroanilino)benzoic acid
CID 55130714
5-amino-2-(5-bromo-2-fluoroanilino)benzoic acid
CID 54888186
N-(5-bromo-2-cyanophenyl)-5-chloro-2-(methylamino)benzamide
CID 107801239

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-cyanoanilino)-5-chlorobenzoic acid?
The IUPAC name of 2-(4-bromo-2-cyanoanilino)-5-chlorobenzoic acid (CID 82704123) is 2-(4-bromo-2-cyanoanilino)-5-chlorobenzoic acid.
What is the SMILES notation for 2-(4-bromo-2-cyanoanilino)-5-chlorobenzoic acid?
The canonical SMILES for 2-(4-bromo-2-cyanoanilino)-5-chlorobenzoic acid is N#Cc1cc(Br)ccc1Nc1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 2-(4-bromo-2-cyanoanilino)-5-chlorobenzoic acid?
The InChIKey is HPJHKCDDGXJKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrClN2O2/c15-9-1-3-12(8(5-9)7-17)18-13-4-2-10(16)6-11(13)14(19)20/h1-6,18H,(H,19,20).
What are the key properties of 2-(4-bromo-2-cyanoanilino)-5-chlorobenzoic acid?
2-(4-bromo-2-cyanoanilino)-5-chlorobenzoic 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-(4-bromo-2-cyanoanilino)-5-chlorobenzoic acid is sourced from PubChem (CID 82704123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).