2-amino-4-(4-bromoanilino)benzoic acid

C13H11BrN2O2 — CID 104500151

IUPAC2-amino-4-(4-bromoanilino)benzoic acid
SMILESNc1cc(Nc2ccc(Br)cc2)ccc1C(=O)O
InChIInChI=1S/C13H11BrN2O2/c14-8-1-3-9(4-2-8)16-10-5-6-11(13(17)18)12(15)7-10/h1-7,16H,15H2,(H,17,18)
InChIKeyCDPYZUFTJJNLSC-UHFFFAOYSA-N
MW307.15 g/mol
LogP3.47
Rot. Bonds3

About 2-amino-4-(4-bromoanilino)benzoic acid

2-amino-4-(4-bromoanilino)benzoic acid (PubChem CID 104500151) has the molecular formula C13H11BrN2O2 and a molecular weight of 307.15 g/mol. Its IUPAC name is 2-amino-4-(4-bromoanilino)benzoic acid.

Molecular Properties

Compound Name2-amino-4-(4-bromoanilino)benzoic acid
PubChem CID104500151
Molecular FormulaC13H11BrN2O2
Molecular Weight307.15 g/mol
Exact Mass306.00
IUPAC Name2-amino-4-(4-bromoanilino)benzoic acid
SMILESNc1cc(Nc2ccc(Br)cc2)ccc1C(=O)O
InChIInChI=1S/C13H11BrN2O2/c14-8-1-3-9(4-2-8)16-10-5-6-11(13(17)18)12(15)7-10/h1-7,16H,15H2,(H,17,18)
InChIKeyCDPYZUFTJJNLSC-UHFFFAOYSA-N
XLogP3.47
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.15
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-(4-bromoanilino)benzoic acid
CID 54887896
2-amino-5-(4-bromoanilino)benzamide
CID 61306724
2-amino-4-(4-ethoxyanilino)benzoic acid
CID 104500077
2-amino-4-(2-bromo-5-methylanilino)benzoic acid
CID 113419864
2-amino-5-(4-iodoanilino)benzoic acid
CID 60988591
2-amino-5-(4-fluoroanilino)benzoic acid
CID 54887987
2-amino-4-(2,6-dimethylanilino)benzoic acid
CID 104500168
2-amino-5-(4-methylsulfonylanilino)benzoic acid
CID 60989498
2-amino-4-(1-benzothiophen-5-ylamino)benzoic acid
CID 104500715
2-amino-5-(4-bromo-3-methylanilino)benzoic acid
CID 60990156
2-amino-5-(5-bromo-2-fluoroanilino)benzoic acid
CID 55024972
bis(2-amino-5-bromobenzoic acid);nickel
CID 4112549

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-bromoanilino)benzoic acid?
The IUPAC name of 2-amino-4-(4-bromoanilino)benzoic acid (CID 104500151) is 2-amino-4-(4-bromoanilino)benzoic acid.
What is the SMILES notation for 2-amino-4-(4-bromoanilino)benzoic acid?
The canonical SMILES for 2-amino-4-(4-bromoanilino)benzoic acid is Nc1cc(Nc2ccc(Br)cc2)ccc1C(=O)O.
What is the InChIKey of 2-amino-4-(4-bromoanilino)benzoic acid?
The InChIKey is CDPYZUFTJJNLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O2/c14-8-1-3-9(4-2-8)16-10-5-6-11(13(17)18)12(15)7-10/h1-7,16H,15H2,(H,17,18).
What are the key properties of 2-amino-4-(4-bromoanilino)benzoic acid?
2-amino-4-(4-bromoanilino)benzoic acid has a molecular weight of 307.15 g/mol, XLogP of 3.47, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-bromoanilino)benzoic acid is sourced from PubChem (CID 104500151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).