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

C13H8BrClN2O4 — CID 63537696

IUPAC2-(5-bromo-2-chloroanilino)-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1Nc1cc(Br)ccc1Cl
InChIInChI=1S/C13H8BrClN2O4/c14-7-1-3-10(15)12(5-7)16-11-4-2-8(17(20)21)6-9(11)13(18)19/h1-6,16H,(H,18,19)
InChIKeyPVERCBCQCGZYOX-UHFFFAOYSA-N
MW371.57 g/mol
LogP4.45
Rot. Bonds4

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

2-(5-bromo-2-chloroanilino)-5-nitrobenzoic acid (PubChem CID 63537696) has the molecular formula C13H8BrClN2O4 and a molecular weight of 371.57 g/mol. Its IUPAC name is 2-(5-bromo-2-chloroanilino)-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-(5-bromo-2-chloroanilino)-5-nitrobenzoic acid
PubChem CID63537696
Molecular FormulaC13H8BrClN2O4
Molecular Weight371.57 g/mol
Exact Mass369.94
IUPAC Name2-(5-bromo-2-chloroanilino)-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1Nc1cc(Br)ccc1Cl
InChIInChI=1S/C13H8BrClN2O4/c14-7-1-3-10(15)12(5-7)16-11-4-2-8(17(20)21)6-9(11)13(18)19/h1-6,16H,(H,18,19)
InChIKeyPVERCBCQCGZYOX-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

N-(5-bromo-2-chlorophenyl)-2-chloro-5-nitrobenzamide
CID 62908559
5-amino-2-(5-bromo-2-chloroanilino)benzoic acid
CID 55130714
CID 161054765
CID 161054765
2-(5-bromo-2-chloroanilino)-3-nitrobenzoic acid
CID 115932389
2-(5-amino-2-chloroanilino)-5-nitrobenzamide
CID 61014850
5-[3-carboxy-4-[(2-chloro-5-nitrobenzoyl)amino]phenyl]-2-[(2-chloro-5-nitrobenzoyl)amino]benzoic acid
CID 5121715
N-(5-bromo-2-chlorophenyl)-4-nitrobenzamide
CID 62908932
2-[(2-chlorobenzoyl)amino]-5-nitrobenzoic acid
CID 16776660
2-(2-bromo-3-chloroanilino)-4-nitrobenzoic acid
CID 103480404
2-(3-methylanilino)-5-nitrobenzoic acid
CID 3130546
2-(4-benzoylanilino)-5-nitrobenzoic acid
CID 18358190
5-[(2-chloro-5-nitrobenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 45428362

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-chloroanilino)-5-nitrobenzoic acid?
The IUPAC name of 2-(5-bromo-2-chloroanilino)-5-nitrobenzoic acid (CID 63537696) is 2-(5-bromo-2-chloroanilino)-5-nitrobenzoic acid.
What is the SMILES notation for 2-(5-bromo-2-chloroanilino)-5-nitrobenzoic acid?
The canonical SMILES for 2-(5-bromo-2-chloroanilino)-5-nitrobenzoic acid is O=C(O)c1cc([N+](=O)[O-])ccc1Nc1cc(Br)ccc1Cl.
What is the InChIKey of 2-(5-bromo-2-chloroanilino)-5-nitrobenzoic acid?
The InChIKey is PVERCBCQCGZYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClN2O4/c14-7-1-3-10(15)12(5-7)16-11-4-2-8(17(20)21)6-9(11)13(18)19/h1-6,16H,(H,18,19).
What are the key properties of 2-(5-bromo-2-chloroanilino)-5-nitrobenzoic acid?
2-(5-bromo-2-chloroanilino)-5-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)-5-nitrobenzoic acid is sourced from PubChem (CID 63537696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).