5-amino-2-(3-bromo-4-methylanilino)-3-chlorobenzoic acid

C14H12BrClN2O2 — CID 107195858

IUPAC5-amino-2-(3-bromo-4-methylanilino)-3-chlorobenzoic acid
SMILESCc1ccc(Nc2c(Cl)cc(N)cc2C(=O)O)cc1Br
InChIInChI=1S/C14H12BrClN2O2/c1-7-2-3-9(6-11(7)15)18-13-10(14(19)20)4-8(17)5-12(13)16/h2-6,18H,17H2,1H3,(H,19,20)
InChIKeyNEVXATGFIAAAFO-UHFFFAOYSA-N
MW355.62 g/mol
LogP4.43
Rot. Bonds3

About 5-amino-2-(3-bromo-4-methylanilino)-3-chlorobenzoic acid

5-amino-2-(3-bromo-4-methylanilino)-3-chlorobenzoic acid (PubChem CID 107195858) has the molecular formula C14H12BrClN2O2 and a molecular weight of 355.62 g/mol. Its IUPAC name is 5-amino-2-(3-bromo-4-methylanilino)-3-chlorobenzoic acid.

Molecular Properties

Compound Name5-amino-2-(3-bromo-4-methylanilino)-3-chlorobenzoic acid
PubChem CID107195858
Molecular FormulaC14H12BrClN2O2
Molecular Weight355.62 g/mol
Exact Mass353.98
IUPAC Name5-amino-2-(3-bromo-4-methylanilino)-3-chlorobenzoic acid
SMILESCc1ccc(Nc2c(Cl)cc(N)cc2C(=O)O)cc1Br
InChIInChI=1S/C14H12BrClN2O2/c1-7-2-3-9(6-11(7)15)18-13-10(14(19)20)4-8(17)5-12(13)16/h2-6,18H,17H2,1H3,(H,19,20)
InChIKeyNEVXATGFIAAAFO-UHFFFAOYSA-N
XLogP4.43
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.62
LogP ≤ 54.43
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

5-amino-2-(5-bromo-2-methylanilino)-3-chlorobenzoic acid
CID 107194297
5-amino-3-chloro-2-(2,6-dimethylanilino)benzoic acid
CID 107193367
5-amino-3-chloro-2-(5-fluoro-2-methylanilino)benzoic acid
CID 107193296
5-amino-3-chloro-2-(2,5-dibromoanilino)benzoic acid
CID 107194856
5-amino-3-chloro-2-(3-methylsulfanylanilino)benzoic acid
CID 107192597
5-amino-3-chloro-2-(2,3-dimethylanilino)benzoic acid
CID 107193418
2-amino-3-(3-bromo-4-methylanilino)benzoic acid
CID 113332977
5-amino-2-(2-bromo-4-fluoroanilino)-3-chlorobenzoic acid
CID 107193652
5-amino-3-chloro-2-(pyridin-3-ylamino)benzoic acid
CID 107192541
ethyl 5-amino-2-(3-bromoanilino)-3-chlorobenzoate
CID 107193208
5-amino-3-chloro-2-(2-cyano-3-methylanilino)benzoic acid
CID 107800499
5-amino-3-chloro-2-[(4-methyl-1,3-thiazol-2-yl)amino]benzoic acid
CID 107193541

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(3-bromo-4-methylanilino)-3-chlorobenzoic acid?
The IUPAC name of 5-amino-2-(3-bromo-4-methylanilino)-3-chlorobenzoic acid (CID 107195858) is 5-amino-2-(3-bromo-4-methylanilino)-3-chlorobenzoic acid.
What is the SMILES notation for 5-amino-2-(3-bromo-4-methylanilino)-3-chlorobenzoic acid?
The canonical SMILES for 5-amino-2-(3-bromo-4-methylanilino)-3-chlorobenzoic acid is Cc1ccc(Nc2c(Cl)cc(N)cc2C(=O)O)cc1Br.
What is the InChIKey of 5-amino-2-(3-bromo-4-methylanilino)-3-chlorobenzoic acid?
The InChIKey is NEVXATGFIAAAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClN2O2/c1-7-2-3-9(6-11(7)15)18-13-10(14(19)20)4-8(17)5-12(13)16/h2-6,18H,17H2,1H3,(H,19,20).
What are the key properties of 5-amino-2-(3-bromo-4-methylanilino)-3-chlorobenzoic acid?
5-amino-2-(3-bromo-4-methylanilino)-3-chlorobenzoic acid has a molecular weight of 355.62 g/mol, XLogP of 4.43, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(3-bromo-4-methylanilino)-3-chlorobenzoic acid is sourced from PubChem (CID 107195858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).