4-(4-bromo-2-nitroanilino)-2-methylbenzoic acid

C14H11BrN2O4 — CID 63499500

IUPAC4-(4-bromo-2-nitroanilino)-2-methylbenzoic acid
SMILESCc1cc(Nc2ccc(Br)cc2[N+](=O)[O-])ccc1C(=O)O
InChIInChI=1S/C14H11BrN2O4/c1-8-6-10(3-4-11(8)14(18)19)16-12-5-2-9(15)7-13(12)17(20)21/h2-7,16H,1H3,(H,18,19)
InChIKeyHNHYKHUOASJZFA-UHFFFAOYSA-N
MW351.16 g/mol
LogP4.11
Rot. Bonds4

About 4-(4-bromo-2-nitroanilino)-2-methylbenzoic acid

4-(4-bromo-2-nitroanilino)-2-methylbenzoic acid (PubChem CID 63499500) has the molecular formula C14H11BrN2O4 and a molecular weight of 351.16 g/mol. Its IUPAC name is 4-(4-bromo-2-nitroanilino)-2-methylbenzoic acid.

Molecular Properties

Compound Name4-(4-bromo-2-nitroanilino)-2-methylbenzoic acid
PubChem CID63499500
Molecular FormulaC14H11BrN2O4
Molecular Weight351.16 g/mol
Exact Mass349.99
IUPAC Name4-(4-bromo-2-nitroanilino)-2-methylbenzoic acid
SMILESCc1cc(Nc2ccc(Br)cc2[N+](=O)[O-])ccc1C(=O)O
InChIInChI=1S/C14H11BrN2O4/c1-8-6-10(3-4-11(8)14(18)19)16-12-5-2-9(15)7-13(12)17(20)21/h2-7,16H,1H3,(H,18,19)
InChIKeyHNHYKHUOASJZFA-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

5-(5-bromo-2-methylanilino)-2-nitrobenzoic acid
CID 43806169
2-methyl-5-(4-methyl-2-nitroanilino)benzoic acid
CID 63654393
4-bromo-N-(4-methylphenyl)-2-nitroaniline
CID 63463973
4-bromo-N-(3,5-dimethylphenyl)-2-nitroaniline
CID 63462677
5-bromo-N-(4-bromo-2-nitrophenyl)-2-methylaniline
CID 63464457
[4-(4-bromo-2-nitroanilino)-2-chlorophenyl]-[4-(2-fluoroethoxy)-2-methylphenyl]methanone
CID 58677636
2-bromo-5-(4-fluoro-2-nitroanilino)benzoic acid
CID 115296076
5-[(5-bromo-3-nitro-2-pyridinyl)amino]-2-methylbenzoic acid
CID 63652651
4-(4-methyl-2-nitroanilino)benzoic acid
CID 43172016
3-(4-bromo-2-nitroanilino)benzamide
CID 107810089
4-(3,4-dimethylanilino)-3-nitrobenzamide
CID 4876320
4-bromo-N-(4-bromo-2-nitrophenyl)-3-methoxyaniline
CID 82860136

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-nitroanilino)-2-methylbenzoic acid?
The IUPAC name of 4-(4-bromo-2-nitroanilino)-2-methylbenzoic acid (CID 63499500) is 4-(4-bromo-2-nitroanilino)-2-methylbenzoic acid.
What is the SMILES notation for 4-(4-bromo-2-nitroanilino)-2-methylbenzoic acid?
The canonical SMILES for 4-(4-bromo-2-nitroanilino)-2-methylbenzoic acid is Cc1cc(Nc2ccc(Br)cc2[N+](=O)[O-])ccc1C(=O)O.
What is the InChIKey of 4-(4-bromo-2-nitroanilino)-2-methylbenzoic acid?
The InChIKey is HNHYKHUOASJZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O4/c1-8-6-10(3-4-11(8)14(18)19)16-12-5-2-9(15)7-13(12)17(20)21/h2-7,16H,1H3,(H,18,19).
What are the key properties of 4-(4-bromo-2-nitroanilino)-2-methylbenzoic acid?
4-(4-bromo-2-nitroanilino)-2-methylbenzoic 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 4-(4-bromo-2-nitroanilino)-2-methylbenzoic acid is sourced from PubChem (CID 63499500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).