6-bromo-3-formamido-4-methyl-2-nitrobenzoic acid;7-methyl-3H-benzimidazole-4-carboxylic acid

C18H15BrN4O7 — CID 158216757

IUPAC6-bromo-3-formamido-4-methyl-2-nitrobenzoic acid;7-methyl-3H-benzimidazole-4-carboxylic acid
SMILESCc1cc(Br)c(C(=O)O)c([N+](=O)[O-])c1NC=O.Cc1ccc(C(=O)O)c2[nH]cnc12
InChIInChI=1S/C9H7BrN2O5.C9H8N2O2/c1-4-2-5(10)6(9(14)15)8(12(16)17)7(4)11-3-13;1-5-2-3-6(9(12)13)8-7(5)10-4-11-8/h2-3H,1H3,(H,11,13)(H,14,15);2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyGCTCHFIOIAYSGP-UHFFFAOYSA-N
MW479.24 g/mol
LogP3.50
Rot. Bonds5

About 6-bromo-3-formamido-4-methyl-2-nitrobenzoic acid;7-methyl-3H-benzimidazole-4-carboxylic acid

6-bromo-3-formamido-4-methyl-2-nitrobenzoic acid;7-methyl-3H-benzimidazole-4-carboxylic acid (PubChem CID 158216757) has the molecular formula C18H15BrN4O7 and a molecular weight of 479.24 g/mol. Its IUPAC name is 6-bromo-3-formamido-4-methyl-2-nitrobenzoic acid;7-methyl-3H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name6-bromo-3-formamido-4-methyl-2-nitrobenzoic acid;7-methyl-3H-benzimidazole-4-carboxylic acid
PubChem CID158216757
Molecular FormulaC18H15BrN4O7
Molecular Weight479.24 g/mol
Exact Mass478.01
IUPAC Name6-bromo-3-formamido-4-methyl-2-nitrobenzoic acid;7-methyl-3H-benzimidazole-4-carboxylic acid
SMILESCc1cc(Br)c(C(=O)O)c([N+](=O)[O-])c1NC=O.Cc1ccc(C(=O)O)c2[nH]cnc12
InChIInChI=1S/C9H7BrN2O5.C9H8N2O2/c1-4-2-5(10)6(9(14)15)8(12(16)17)7(4)11-3-13;1-5-2-3-6(9(12)13)8-7(5)10-4-11-8/h2-3H,1H3,(H,11,13)(H,14,15);2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyGCTCHFIOIAYSGP-UHFFFAOYSA-N
XLogP3.50
TPSA175.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.24
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-formamido-4-methyl-2-nitrobenzoic acid;7-methyl-3H-benzimidazole-4-carboxylic acid?
The IUPAC name of 6-bromo-3-formamido-4-methyl-2-nitrobenzoic acid;7-methyl-3H-benzimidazole-4-carboxylic acid (CID 158216757) is 6-bromo-3-formamido-4-methyl-2-nitrobenzoic acid;7-methyl-3H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 6-bromo-3-formamido-4-methyl-2-nitrobenzoic acid;7-methyl-3H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 6-bromo-3-formamido-4-methyl-2-nitrobenzoic acid;7-methyl-3H-benzimidazole-4-carboxylic acid is Cc1cc(Br)c(C(=O)O)c([N+](=O)[O-])c1NC=O.Cc1ccc(C(=O)O)c2[nH]cnc12.
What is the InChIKey of 6-bromo-3-formamido-4-methyl-2-nitrobenzoic acid;7-methyl-3H-benzimidazole-4-carboxylic acid?
The InChIKey is GCTCHFIOIAYSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O5.C9H8N2O2/c1-4-2-5(10)6(9(14)15)8(12(16)17)7(4)11-3-13;1-5-2-3-6(9(12)13)8-7(5)10-4-11-8/h2-3H,1H3,(H,11,13)(H,14,15);2-4H,1H3,(H,10,11)(H,12,13).
What are the key properties of 6-bromo-3-formamido-4-methyl-2-nitrobenzoic acid;7-methyl-3H-benzimidazole-4-carboxylic acid?
6-bromo-3-formamido-4-methyl-2-nitrobenzoic acid;7-methyl-3H-benzimidazole-4-carboxylic acid has a molecular weight of 479.24 g/mol, XLogP of 3.50, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-formamido-4-methyl-2-nitrobenzoic acid;7-methyl-3H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 158216757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).