4-(3-bromo-4-cyanoanilino)benzoic acid

C14H9BrN2O2 — CID 107275336

IUPAC4-(3-bromo-4-cyanoanilino)benzoic acid
SMILESN#Cc1ccc(Nc2ccc(C(=O)O)cc2)cc1Br
InChIInChI=1S/C14H9BrN2O2/c15-13-7-12(6-3-10(13)8-16)17-11-4-1-9(2-5-11)14(18)19/h1-7,17H,(H,18,19)
InChIKeyWVUVFYIOSBKCHM-UHFFFAOYSA-N
MW317.14 g/mol
LogP3.76
Rot. Bonds3

About 4-(3-bromo-4-cyanoanilino)benzoic acid

4-(3-bromo-4-cyanoanilino)benzoic acid (PubChem CID 107275336) has the molecular formula C14H9BrN2O2 and a molecular weight of 317.14 g/mol. Its IUPAC name is 4-(3-bromo-4-cyanoanilino)benzoic acid.

Molecular Properties

Compound Name4-(3-bromo-4-cyanoanilino)benzoic acid
PubChem CID107275336
Molecular FormulaC14H9BrN2O2
Molecular Weight317.14 g/mol
Exact Mass315.98
IUPAC Name4-(3-bromo-4-cyanoanilino)benzoic acid
SMILESN#Cc1ccc(Nc2ccc(C(=O)O)cc2)cc1Br
InChIInChI=1S/C14H9BrN2O2/c15-13-7-12(6-3-10(13)8-16)17-11-4-1-9(2-5-11)14(18)19/h1-7,17H,(H,18,19)
InChIKeyWVUVFYIOSBKCHM-UHFFFAOYSA-N
XLogP3.76
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-bromo-4-carbamoylanilino)benzoic acid
CID 107275335
2-bromo-4-(4-ethylanilino)benzonitrile
CID 107275838
4-(3-bromoanilino)benzoic acid
CID 55049149
2-bromo-4-(3,5-dimethoxyanilino)benzonitrile
CID 107275779
2-bromo-4-(2-bromoanilino)benzonitrile
CID 107275827
2-(3-bromo-4-cyanoanilino)-2-cyclohepta-2,4,6-trien-1-ylacetic acid
CID 123484291
2-[2-[(3-bromo-4-cyanoanilino)methyl]phenyl]acetic acid
CID 107275599
2-bromo-4-(2,6-difluoroanilino)benzonitrile
CID 107275893
4-(3,4-dimethylanilino)benzoic acid
CID 62230347
2-bromo-4-(1,3-dihydroxypropan-2-ylamino)benzonitrile
CID 107276450
tert-butyl N-[2-(3-bromo-4-cyanoanilino)ethyl]carbamate
CID 107280374
2-bromo-5-(5-chloro-2-cyanoanilino)benzoic acid
CID 115296181

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-cyanoanilino)benzoic acid?
The IUPAC name of 4-(3-bromo-4-cyanoanilino)benzoic acid (CID 107275336) is 4-(3-bromo-4-cyanoanilino)benzoic acid.
What is the SMILES notation for 4-(3-bromo-4-cyanoanilino)benzoic acid?
The canonical SMILES for 4-(3-bromo-4-cyanoanilino)benzoic acid is N#Cc1ccc(Nc2ccc(C(=O)O)cc2)cc1Br.
What is the InChIKey of 4-(3-bromo-4-cyanoanilino)benzoic acid?
The InChIKey is WVUVFYIOSBKCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN2O2/c15-13-7-12(6-3-10(13)8-16)17-11-4-1-9(2-5-11)14(18)19/h1-7,17H,(H,18,19).
What are the key properties of 4-(3-bromo-4-cyanoanilino)benzoic acid?
4-(3-bromo-4-cyanoanilino)benzoic acid has a molecular weight of 317.14 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-cyanoanilino)benzoic acid is sourced from PubChem (CID 107275336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).