2-[(3-methyl-4-nitrophenyl)carbamoyl]-6-nitrobenzoic acid

C15H11N3O7 — CID 4609006

IUPAC2-[(3-methyl-4-nitrophenyl)carbamoyl]-6-nitrobenzoic acid
SMILESCc1cc(NC(=O)c2cccc([N+](=O)[O-])c2C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H11N3O7/c1-8-7-9(5-6-11(8)17(22)23)16-14(19)10-3-2-4-12(18(24)25)13(10)15(20)21/h2-7H,1H3,(H,16,19)(H,20,21)
InChIKeyMVXQSHBLXPBHNI-UHFFFAOYSA-N
MW345.27 g/mol
LogP2.76
Rot. Bonds5

About 2-[(3-methyl-4-nitrophenyl)carbamoyl]-6-nitrobenzoic acid

2-[(3-methyl-4-nitrophenyl)carbamoyl]-6-nitrobenzoic acid (PubChem CID 4609006) has the molecular formula C15H11N3O7 and a molecular weight of 345.27 g/mol. Its IUPAC name is 2-[(3-methyl-4-nitrophenyl)carbamoyl]-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(3-methyl-4-nitrophenyl)carbamoyl]-6-nitrobenzoic acid
PubChem CID4609006
Molecular FormulaC15H11N3O7
Molecular Weight345.27 g/mol
Exact Mass345.06
IUPAC Name2-[(3-methyl-4-nitrophenyl)carbamoyl]-6-nitrobenzoic acid
SMILESCc1cc(NC(=O)c2cccc([N+](=O)[O-])c2C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H11N3O7/c1-8-7-9(5-6-11(8)17(22)23)16-14(19)10-3-2-4-12(18(24)25)13(10)15(20)21/h2-7H,1H3,(H,16,19)(H,20,21)
InChIKeyMVXQSHBLXPBHNI-UHFFFAOYSA-N
XLogP2.76
TPSA152.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.27
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(3-methyl-4-nitrophenyl)carbamoyl]-6-nitrobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-difluoro-N-(3-methyl-4-nitrophenyl)benzamide
CID 62660947
N-(3,4-dimethylphenyl)-2-methyl-3-nitrobenzamide
CID 5187625
2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-6-nitrobenzoic acid
CID 51035704
2-chloro-N-(3-methyl-4-nitrophenyl)pyridine-3-carboxamide
CID 60722571
2-fluoro-5-methyl-N-(3-methyl-4-nitrophenyl)benzamide
CID 62512688
N-(3-chloro-4-methylphenyl)-2-methyl-3-nitrobenzamide
CID 710986
2-methyl-N-[3-[(2-methyl-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3644824
2,4-dibromo-N-(3-methyl-4-nitrophenyl)benzamide
CID 103932023
2-methyl-N-(4-methylphenyl)-3-nitrobenzamide
CID 779960
2-bromo-6-fluoro-N-(3-methyl-4-nitrophenyl)benzamide
CID 115920885
2-[(2-iodophenyl)carbamoyl]-6-nitrobenzoic acid
CID 3091451
2-nitro-N-[3-[(2-nitrobenzoyl)amino]phenyl]benzamide
CID 4524835

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-4-nitrophenyl)carbamoyl]-6-nitrobenzoic acid?
The IUPAC name of 2-[(3-methyl-4-nitrophenyl)carbamoyl]-6-nitrobenzoic acid (CID 4609006) is 2-[(3-methyl-4-nitrophenyl)carbamoyl]-6-nitrobenzoic acid.
What is the SMILES notation for 2-[(3-methyl-4-nitrophenyl)carbamoyl]-6-nitrobenzoic acid?
The canonical SMILES for 2-[(3-methyl-4-nitrophenyl)carbamoyl]-6-nitrobenzoic acid is Cc1cc(NC(=O)c2cccc([N+](=O)[O-])c2C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[(3-methyl-4-nitrophenyl)carbamoyl]-6-nitrobenzoic acid?
The InChIKey is MVXQSHBLXPBHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O7/c1-8-7-9(5-6-11(8)17(22)23)16-14(19)10-3-2-4-12(18(24)25)13(10)15(20)21/h2-7H,1H3,(H,16,19)(H,20,21).
What are the key properties of 2-[(3-methyl-4-nitrophenyl)carbamoyl]-6-nitrobenzoic acid?
2-[(3-methyl-4-nitrophenyl)carbamoyl]-6-nitrobenzoic acid has a molecular weight of 345.27 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-4-nitrophenyl)carbamoyl]-6-nitrobenzoic acid is sourced from PubChem (CID 4609006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).