2-(2-bromo-3-chloroanilino)-4-nitrobenzoic acid

C13H8BrClN2O4 — CID 103480404

IUPAC2-(2-bromo-3-chloroanilino)-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1Nc1cccc(Cl)c1Br
InChIInChI=1S/C13H8BrClN2O4/c14-12-9(15)2-1-3-10(12)16-11-6-7(17(20)21)4-5-8(11)13(18)19/h1-6,16H,(H,18,19)
InChIKeyBVXUNNCUAXEGPE-UHFFFAOYSA-N
MW371.57 g/mol
LogP4.45
Rot. Bonds4

About 2-(2-bromo-3-chloroanilino)-4-nitrobenzoic acid

2-(2-bromo-3-chloroanilino)-4-nitrobenzoic acid (PubChem CID 103480404) has the molecular formula C13H8BrClN2O4 and a molecular weight of 371.57 g/mol. Its IUPAC name is 2-(2-bromo-3-chloroanilino)-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-(2-bromo-3-chloroanilino)-4-nitrobenzoic acid
PubChem CID103480404
Molecular FormulaC13H8BrClN2O4
Molecular Weight371.57 g/mol
Exact Mass369.94
IUPAC Name2-(2-bromo-3-chloroanilino)-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1Nc1cccc(Cl)c1Br
InChIInChI=1S/C13H8BrClN2O4/c14-12-9(15)2-1-3-10(12)16-11-6-7(17(20)21)4-5-8(11)13(18)19/h1-6,16H,(H,18,19)
InChIKeyBVXUNNCUAXEGPE-UHFFFAOYSA-N
XLogP4.45
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.57
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloro-6-methylanilino)-4-nitrobenzoic acid
CID 66256865
2-(2-bromo-3-chloroanilino)benzoic acid
CID 103480389
2-(2-bromo-6-fluoroanilino)-4-nitrobenzoic acid
CID 107600924
2-(5-bromo-2-chloroanilino)-5-nitrobenzoic acid
CID 63537696
potassium 2-chloro-4-nitrobenzoic acid
CID 23673793
3-(2-chloroanilino)-2-nitrobenzoic acid
CID 115542075
2-amino-5-(2-bromo-3-chloroanilino)pyridine-4-carboxylic acid
CID 114195437
CID 161054765
CID 161054765
3-[(2-chloro-4-nitrobenzoyl)amino]-2-methylbenzoic acid
CID 28671552
4-nitro-2-(prop-2-enoylamino)benzoic acid
CID 63110805
2-[(2-chlorobenzoyl)amino]-5-nitrobenzoic acid
CID 16776660
2-bromo-3-chloro-N-[(4-nitrophenyl)methyl]aniline
CID 103478097

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-3-chloroanilino)-4-nitrobenzoic acid?
The IUPAC name of 2-(2-bromo-3-chloroanilino)-4-nitrobenzoic acid (CID 103480404) is 2-(2-bromo-3-chloroanilino)-4-nitrobenzoic acid.
What is the SMILES notation for 2-(2-bromo-3-chloroanilino)-4-nitrobenzoic acid?
The canonical SMILES for 2-(2-bromo-3-chloroanilino)-4-nitrobenzoic acid is O=C(O)c1ccc([N+](=O)[O-])cc1Nc1cccc(Cl)c1Br.
What is the InChIKey of 2-(2-bromo-3-chloroanilino)-4-nitrobenzoic acid?
The InChIKey is BVXUNNCUAXEGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClN2O4/c14-12-9(15)2-1-3-10(12)16-11-6-7(17(20)21)4-5-8(11)13(18)19/h1-6,16H,(H,18,19).
What are the key properties of 2-(2-bromo-3-chloroanilino)-4-nitrobenzoic acid?
2-(2-bromo-3-chloroanilino)-4-nitrobenzoic acid has a molecular weight of 371.57 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-3-chloroanilino)-4-nitrobenzoic acid is sourced from PubChem (CID 103480404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).