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

C14H11BrN2O4 — CID 43806169

IUPAC5-(5-bromo-2-methylanilino)-2-nitrobenzoic acid
SMILESCc1ccc(Br)cc1Nc1ccc([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C14H11BrN2O4/c1-8-2-3-9(15)6-12(8)16-10-4-5-13(17(20)21)11(7-10)14(18)19/h2-7,16H,1H3,(H,18,19)
InChIKeyGSHNOLYBCNFQAM-UHFFFAOYSA-N
MW351.16 g/mol
LogP4.11
Rot. Bonds4

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

5-(5-bromo-2-methylanilino)-2-nitrobenzoic acid (PubChem CID 43806169) has the molecular formula C14H11BrN2O4 and a molecular weight of 351.16 g/mol. Its IUPAC name is 5-(5-bromo-2-methylanilino)-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-(5-bromo-2-methylanilino)-2-nitrobenzoic acid
PubChem CID43806169
Molecular FormulaC14H11BrN2O4
Molecular Weight351.16 g/mol
Exact Mass349.99
IUPAC Name5-(5-bromo-2-methylanilino)-2-nitrobenzoic acid
SMILESCc1ccc(Br)cc1Nc1ccc([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C14H11BrN2O4/c1-8-2-3-9(15)6-12(8)16-10-4-5-13(17(20)21)11(7-10)14(18)19/h2-7,16H,1H3,(H,18,19)
InChIKeyGSHNOLYBCNFQAM-UHFFFAOYSA-N
XLogP4.11
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.16
LogP ≤ 54.11
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

4-(4-bromo-2-nitroanilino)-2-methylbenzoic acid
CID 63499500
2-methyl-5-(4-methyl-2-nitroanilino)benzoic acid
CID 63654393
5-[(5-bromo-3-nitro-2-pyridinyl)amino]-2-methylbenzoic acid
CID 63652651
2-methyl-5-[(3-nitro-4-pyridinyl)amino]benzoic acid
CID 63653876
5-bromo-N-(4-bromo-2-nitrophenyl)-2-methylaniline
CID 63464457
5-[(3-ethyl-1-methylpyrazol-4-yl)amino]-2-nitrobenzoic acid
CID 107463417
5-(4-methylsulfanylanilino)-2-nitrobenzoic acid
CID 29274474
2-bromo-5-(5-fluoro-2-nitroanilino)benzoic acid
CID 115296189
5-(3-chloro-2-nitroanilino)-2-methylbenzoic acid
CID 104835176
5-[(5-bromo-2-nitroanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 65341989
5-(2-hydroxyethylamino)-2-nitrobenzoic acid
CID 60649633
5-[(2-methylphenyl)methylamino]-2-nitrobenzoic acid
CID 45444592

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-2-methylanilino)-2-nitrobenzoic acid?
The IUPAC name of 5-(5-bromo-2-methylanilino)-2-nitrobenzoic acid (CID 43806169) is 5-(5-bromo-2-methylanilino)-2-nitrobenzoic acid.
What is the SMILES notation for 5-(5-bromo-2-methylanilino)-2-nitrobenzoic acid?
The canonical SMILES for 5-(5-bromo-2-methylanilino)-2-nitrobenzoic acid is Cc1ccc(Br)cc1Nc1ccc([N+](=O)[O-])c(C(=O)O)c1.
What is the InChIKey of 5-(5-bromo-2-methylanilino)-2-nitrobenzoic acid?
The InChIKey is GSHNOLYBCNFQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O4/c1-8-2-3-9(15)6-12(8)16-10-4-5-13(17(20)21)11(7-10)14(18)19/h2-7,16H,1H3,(H,18,19).
What are the key properties of 5-(5-bromo-2-methylanilino)-2-nitrobenzoic acid?
5-(5-bromo-2-methylanilino)-2-nitrobenzoic acid has a molecular weight of 351.16 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-2-methylanilino)-2-nitrobenzoic acid is sourced from PubChem (CID 43806169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).