4-bromo-3-formamido-6-methyl-2-nitrobenzoic acid

C9H7BrN2O5 — CID 87396056

IUPAC4-bromo-3-formamido-6-methyl-2-nitrobenzoic acid
SMILESCc1cc(Br)c(NC=O)c([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C9H7BrN2O5/c1-4-2-5(10)7(11-3-13)8(12(16)17)6(4)9(14)15/h2-3H,1H3,(H,11,13)(H,14,15)
InChIKeyJERPYGXQBUQCKM-UHFFFAOYSA-N
MW303.07 g/mol
LogP1.93
Rot. Bonds4

About 4-bromo-3-formamido-6-methyl-2-nitrobenzoic acid

4-bromo-3-formamido-6-methyl-2-nitrobenzoic acid (PubChem CID 87396056) has the molecular formula C9H7BrN2O5 and a molecular weight of 303.07 g/mol. Its IUPAC name is 4-bromo-3-formamido-6-methyl-2-nitrobenzoic acid.

Molecular Properties

Compound Name4-bromo-3-formamido-6-methyl-2-nitrobenzoic acid
PubChem CID87396056
Molecular FormulaC9H7BrN2O5
Molecular Weight303.07 g/mol
Exact Mass301.95
IUPAC Name4-bromo-3-formamido-6-methyl-2-nitrobenzoic acid
SMILESCc1cc(Br)c(NC=O)c([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C9H7BrN2O5/c1-4-2-5(10)7(11-3-13)8(12(16)17)6(4)9(14)15/h2-3H,1H3,(H,11,13)(H,14,15)
InChIKeyJERPYGXQBUQCKM-UHFFFAOYSA-N
XLogP1.93
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.07
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

6-bromo-3-formamido-4-methyl-2-nitrobenzoic acid;7-methyl-3H-benzimidazole-4-carboxylic acid
CID 158216757
N-[6-bromo-3-(2-chloroacetyl)-4-methyl-2-nitrophenyl]acetamide
CID 131862024
2-[(2,6-dibromo-4-methyl-3-nitroanilino)methylidene]propanedinitrile
CID 168545246
3-bromo-4-formamido-5-nitrobenzamide
CID 168654272
N-(4-bromo-6-iodo-3-methoxy-2-nitrophenyl)formamide
CID 168651555
N-(2,4-dibromo-6-methylphenyl)formamide
CID 168652451
4,6-dibromo-3-hydroxy-2-nitrobenzoic acid
CID 10593300
N-(2-bromo-4-chloro-6-nitrophenyl)formamide
CID 168651183
6-chloro-3-methyl-2-nitrobenzoic acid
CID 130611710
1-bromo-2,3,5-trimethyl-4-nitrobenzene
CID 175398096
2,4-dimethyl-6-nitrobenzoic acid
CID 53416170
4-bromo-2,5-dimethyl-3-nitrobenzoic acid
CID 89052695

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-formamido-6-methyl-2-nitrobenzoic acid?
The IUPAC name of 4-bromo-3-formamido-6-methyl-2-nitrobenzoic acid (CID 87396056) is 4-bromo-3-formamido-6-methyl-2-nitrobenzoic acid.
What is the SMILES notation for 4-bromo-3-formamido-6-methyl-2-nitrobenzoic acid?
The canonical SMILES for 4-bromo-3-formamido-6-methyl-2-nitrobenzoic acid is Cc1cc(Br)c(NC=O)c([N+](=O)[O-])c1C(=O)O.
What is the InChIKey of 4-bromo-3-formamido-6-methyl-2-nitrobenzoic acid?
The InChIKey is JERPYGXQBUQCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O5/c1-4-2-5(10)7(11-3-13)8(12(16)17)6(4)9(14)15/h2-3H,1H3,(H,11,13)(H,14,15).
What are the key properties of 4-bromo-3-formamido-6-methyl-2-nitrobenzoic acid?
4-bromo-3-formamido-6-methyl-2-nitrobenzoic acid has a molecular weight of 303.07 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-formamido-6-methyl-2-nitrobenzoic acid is sourced from PubChem (CID 87396056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).