2-(5-bromo-2-chloroanilino)-3-nitrobenzoic acid

C13H8BrClN2O4 — CID 115932389

IUPAC2-(5-bromo-2-chloroanilino)-3-nitrobenzoic acid
SMILESO=C(O)c1cccc([N+](=O)[O-])c1Nc1cc(Br)ccc1Cl
InChIInChI=1S/C13H8BrClN2O4/c14-7-4-5-9(15)10(6-7)16-12-8(13(18)19)2-1-3-11(12)17(20)21/h1-6,16H,(H,18,19)
InChIKeyIIDZFFCDDNJNCR-UHFFFAOYSA-N
MW371.57 g/mol
LogP4.45
Rot. Bonds4

About 2-(5-bromo-2-chloroanilino)-3-nitrobenzoic acid

2-(5-bromo-2-chloroanilino)-3-nitrobenzoic acid (PubChem CID 115932389) has the molecular formula C13H8BrClN2O4 and a molecular weight of 371.57 g/mol. Its IUPAC name is 2-(5-bromo-2-chloroanilino)-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-(5-bromo-2-chloroanilino)-3-nitrobenzoic acid
PubChem CID115932389
Molecular FormulaC13H8BrClN2O4
Molecular Weight371.57 g/mol
Exact Mass369.94
IUPAC Name2-(5-bromo-2-chloroanilino)-3-nitrobenzoic acid
SMILESO=C(O)c1cccc([N+](=O)[O-])c1Nc1cc(Br)ccc1Cl
InChIInChI=1S/C13H8BrClN2O4/c14-7-4-5-9(15)10(6-7)16-12-8(13(18)19)2-1-3-11(12)17(20)21/h1-6,16H,(H,18,19)
InChIKeyIIDZFFCDDNJNCR-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-4-methylanilino)-3-nitrobenzoic acid
CID 115932151
2-(2-bromo-5-chloroanilino)-3-nitrobenzoic acid
CID 115932536
2-amino-N-(5-bromo-2-chlorophenyl)-3-nitrobenzamide
CID 115678920
2-bromo-3-nitrobenzoic acid;2-chloroaniline;2-(2-chloroanilino)-3-nitrobenzoic acid;methane
CID 157398060
2-(5-bromo-2-chloroanilino)-5-nitrobenzoic acid
CID 63537696
3-bromo-2-(4-chloro-2-nitroanilino)benzoic acid
CID 139392425
2-(4-bromo-3-fluoroanilino)-3-nitrobenzoic acid
CID 115932478
3-(2,5-dibromoanilino)-2-nitrobenzoic acid
CID 115542274
N-(5-bromo-2-chlorophenyl)-2-(2-nitrophenyl)acetamide
CID 62909951
5-bromo-2-chloro-N-[(2-chloro-6-nitrophenyl)methyl]aniline
CID 63745465
3-nitro-2-(quinolin-8-ylamino)benzoic acid
CID 11001355
N-(4-bromo-2-chlorophenyl)-2-methyl-3-nitrobenzamide
CID 17311397

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-chloroanilino)-3-nitrobenzoic acid?
The IUPAC name of 2-(5-bromo-2-chloroanilino)-3-nitrobenzoic acid (CID 115932389) is 2-(5-bromo-2-chloroanilino)-3-nitrobenzoic acid.
What is the SMILES notation for 2-(5-bromo-2-chloroanilino)-3-nitrobenzoic acid?
The canonical SMILES for 2-(5-bromo-2-chloroanilino)-3-nitrobenzoic acid is O=C(O)c1cccc([N+](=O)[O-])c1Nc1cc(Br)ccc1Cl.
What is the InChIKey of 2-(5-bromo-2-chloroanilino)-3-nitrobenzoic acid?
The InChIKey is IIDZFFCDDNJNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClN2O4/c14-7-4-5-9(15)10(6-7)16-12-8(13(18)19)2-1-3-11(12)17(20)21/h1-6,16H,(H,18,19).
What are the key properties of 2-(5-bromo-2-chloroanilino)-3-nitrobenzoic acid?
2-(5-bromo-2-chloroanilino)-3-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-(5-bromo-2-chloroanilino)-3-nitrobenzoic acid is sourced from PubChem (CID 115932389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).