3-bromoaniline;4-(3-bromoanilino)-3-nitrobenzoic acid;1-[1-(3-bromophenyl)benzimidazole-5-carbonyl]piperidine-4-carboxamide;1-(3-bromophenyl)benzimidazole-5-carboxylic acid;4-fluoro-3-nitrobenzoic acid

C60H47Br4FN10O12 — CID 157239490

About 3-bromoaniline;4-(3-bromoanilino)-3-nitrobenzoic acid;1-[1-(3-bromophenyl)benzimidazole-5-carbonyl]piperidine-4-carboxamide;1-(3-bromophenyl)benzimidazole-5-carboxylic acid;4-fluoro-3-nitrobenzoic acid

3-bromoaniline;4-(3-bromoanilino)-3-nitrobenzoic acid;1-[1-(3-bromophenyl)benzimidazole-5-carbonyl]piperidine-4-carboxamide;1-(3-bromophenyl)benzimidazole-5-carboxylic acid;4-fluoro-3-nitrobenzoic acid (PubChem CID 157239490) has the molecular formula C60H47Br4FN10O12 and a molecular weight of 1438.71 g/mol. Its IUPAC name is 3-bromoaniline;4-(3-bromoanilino)-3-nitrobenzoic acid;1-[1-(3-bromophenyl)benzimidazole-5-carbonyl]piperidine-4-carboxamide;1-(3-bromophenyl)benzimidazole-5-carboxylic acid;4-fluoro-3-nitrobenzoic acid.

Molecular Properties

• Compound Name: 3-bromoaniline;4-(3-bromoanilino)-3-nitrobenzoic acid;1-[1-(3-bromophenyl)benzimidazole-5-carbonyl]piperidine-4-carboxamide;1-(3-bromophenyl)benzimidazole-5-carboxylic acid;4-fluoro-3-nitrobenzoic acid
• PubChem CID: 157239490
• Molecular Formula: C60H47Br4FN10O12
• Molecular Weight: 1438.71 g/mol
• Exact Mass: 1434.01
• IUPAC Name: 3-bromoaniline;4-(3-bromoanilino)-3-nitrobenzoic acid;1-[1-(3-bromophenyl)benzimidazole-5-carbonyl]piperidine-4-carboxamide;1-(3-bromophenyl)benzimidazole-5-carboxylic acid;4-fluoro-3-nitrobenzoic acid
• SMILES: NC(=O)C1CCN(C(=O)c2ccc3c(c2)ncn3-c2cccc(Br)c2)CC1.Nc1cccc(Br)c1.O=C(O)c1ccc(F)c([N+](=O)[O-])c1.O=C(O)c1ccc(Nc2cccc(Br)c2)c([N+](=O)[O-])c1.O=C(O)c1ccc2c(c1)ncn2-c1cccc(Br)c1
• InChI: InChI=1S/C20H19BrN4O2.C14H9BrN2O2.C13H9BrN2O4.C7H4FNO4.C6H6BrN/c21-15-2-1-3-16(11-15)25-12-23-17-10-14(4-5-18(17)25)20(27)24-8-6-13(7-9-24)19(22)26;15-10-2-1-3-11(7-10)17-8-16-12-6-9(14(18)19)4-5-13(12)17;14-9-2-1-3-10(7-9)15-11-5-4-8(13(17)18)6-12(11)16(19)20;8-5-2-1-4(7(10)11)3-6(5)9(12)13;7-5-2-1-3-6(8)4-5/h1-5,10-13H,6-9H2,(H2,22,26);1-8H,(H,18,19);1-7,15H,(H,17,18);1-3H,(H,10,11);1-4H,8H2
• InChIKey: AVAOXKJZXVFCIX-UHFFFAOYSA-N
• XLogP: 13.87
• TPSA: 335.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1438.71
LogP ≤ 5	13.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromoaniline;4-(3-bromoanilino)-3-nitrobenzoic acid;1-[1-(3-bromophenyl)benzimidazole-5-carbonyl]piperidine-4-carboxamide;1-(3-bromophenyl)benzimidazole-5-carboxylic acid;4-fluoro-3-nitrobenzoic acid?

The IUPAC name of 3-bromoaniline;4-(3-bromoanilino)-3-nitrobenzoic acid;1-[1-(3-bromophenyl)benzimidazole-5-carbonyl]piperidine-4-carboxamide;1-(3-bromophenyl)benzimidazole-5-carboxylic acid;4-fluoro-3-nitrobenzoic acid (CID 157239490) is 3-bromoaniline;4-(3-bromoanilino)-3-nitrobenzoic acid;1-[1-(3-bromophenyl)benzimidazole-5-carbonyl]piperidine-4-carboxamide;1-(3-bromophenyl)benzimidazole-5-carboxylic acid;4-fluoro-3-nitrobenzoic acid.

What is the SMILES notation for 3-bromoaniline;4-(3-bromoanilino)-3-nitrobenzoic acid;1-[1-(3-bromophenyl)benzimidazole-5-carbonyl]piperidine-4-carboxamide;1-(3-bromophenyl)benzimidazole-5-carboxylic acid;4-fluoro-3-nitrobenzoic acid?

The canonical SMILES for 3-bromoaniline;4-(3-bromoanilino)-3-nitrobenzoic acid;1-[1-(3-bromophenyl)benzimidazole-5-carbonyl]piperidine-4-carboxamide;1-(3-bromophenyl)benzimidazole-5-carboxylic acid;4-fluoro-3-nitrobenzoic acid is NC(=O)C1CCN(C(=O)c2ccc3c(c2)ncn3-c2cccc(Br)c2)CC1.Nc1cccc(Br)c1.O=C(O)c1ccc(F)c([N+](=O)[O-])c1.O=C(O)c1ccc(Nc2cccc(Br)c2)c([N+](=O)[O-])c1.O=C(O)c1ccc2c(c1)ncn2-c1cccc(Br)c1.

What is the InChIKey of 3-bromoaniline;4-(3-bromoanilino)-3-nitrobenzoic acid;1-[1-(3-bromophenyl)benzimidazole-5-carbonyl]piperidine-4-carboxamide;1-(3-bromophenyl)benzimidazole-5-carboxylic acid;4-fluoro-3-nitrobenzoic acid?

The InChIKey is AVAOXKJZXVFCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O2.C14H9BrN2O2.C13H9BrN2O4.C7H4FNO4.C6H6BrN/c21-15-2-1-3-16(11-15)25-12-23-17-10-14(4-5-18(17)25)20(27)24-8-6-13(7-9-24)19(22)26;15-10-2-1-3-11(7-10)17-8-16-12-6-9(14(18)19)4-5-13(12)17;14-9-2-1-3-10(7-9)15-11-5-4-8(13(17)18)6-12(11)16(19)20;8-5-2-1-4(7(10)11)3-6(5)9(12)13;7-5-2-1-3-6(8)4-5/h1-5,10-13H,6-9H2,(H2,22,26);1-8H,(H,18,19);1-7,15H,(H,17,18);1-3H,(H,10,11);1-4H,8H2.

What are the key properties of 3-bromoaniline;4-(3-bromoanilino)-3-nitrobenzoic acid;1-[1-(3-bromophenyl)benzimidazole-5-carbonyl]piperidine-4-carboxamide;1-(3-bromophenyl)benzimidazole-5-carboxylic acid;4-fluoro-3-nitrobenzoic acid?

3-bromoaniline;4-(3-bromoanilino)-3-nitrobenzoic acid;1-[1-(3-bromophenyl)benzimidazole-5-carbonyl]piperidine-4-carboxamide;1-(3-bromophenyl)benzimidazole-5-carboxylic acid;4-fluoro-3-nitrobenzoic acid has a molecular weight of 1438.71 g/mol, XLogP of 13.87, 11 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromoaniline;4-(3-bromoanilino)-3-nitrobenzoic acid;1-[1-(3-bromophenyl)benzimidazole-5-carbonyl]piperidine-4-carboxamide;1-(3-bromophenyl)benzimidazole-5-carboxylic acid;4-fluoro-3-nitrobenzoic acid is sourced from PubChem (CID 157239490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).