3-hydroxy-4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoic acid

C15H11N3O8 — CID 108744179

IUPAC3-hydroxy-4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoic acid
SMILESCc1c([N+](=O)[O-])cc(C(=O)Nc2ccc(C(=O)O)cc2O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H11N3O8/c1-7-11(17(23)24)4-9(5-12(7)18(25)26)14(20)16-10-3-2-8(15(21)22)6-13(10)19/h2-6,19H,1H3,(H,16,20)(H,21,22)
InChIKeyGYWFFLKUNCCAAI-UHFFFAOYSA-N
MW361.27 g/mol
LogP2.47
Rot. Bonds5

About 3-hydroxy-4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoic acid

3-hydroxy-4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoic acid (PubChem CID 108744179) has the molecular formula C15H11N3O8 and a molecular weight of 361.27 g/mol. Its IUPAC name is 3-hydroxy-4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name3-hydroxy-4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoic acid
PubChem CID108744179
Molecular FormulaC15H11N3O8
Molecular Weight361.27 g/mol
Exact Mass361.05
IUPAC Name3-hydroxy-4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoic acid
SMILESCc1c([N+](=O)[O-])cc(C(=O)Nc2ccc(C(=O)O)cc2O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H11N3O8/c1-7-11(17(23)24)4-9(5-12(7)18(25)26)14(20)16-10-3-2-8(15(21)22)6-13(10)19/h2-6,19H,1H3,(H,16,20)(H,21,22)
InChIKeyGYWFFLKUNCCAAI-UHFFFAOYSA-N
XLogP2.47
TPSA172.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.27
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', '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

methyl 3-hydroxy-4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoate
CID 108744835
4-[(4,5-dimethoxy-2-nitrobenzoyl)amino]-3-hydroxybenzoic acid
CID 108744160
4-[(4-chloro-2-nitrobenzoyl)amino]-3-hydroxybenzoic acid
CID 108744258
N-(4-chloro-2-methylphenyl)-4-methyl-3,5-dinitrobenzamide
CID 19174941
4-[(4-tert-butylbenzoyl)amino]-3-hydroxybenzoic acid
CID 108744180
4-(furan-3-carbonylamino)-3-nitrobenzoic acid
CID 60844724
4-[(3,5-dichlorobenzoyl)amino]-3-hydroxybenzoic acid;ethane
CID 153343129
3-nitro-4-(pyridine-4-carbonylamino)benzoic acid
CID 60846267
4-methyl-N-(4-methylphenyl)-3,5-dinitrobenzamide
CID 19174835
4-[(3-bromo-4-methylbenzoyl)amino]-3-hydroxybenzoic acid
CID 81457285
N-(2-carbamoylphenyl)-4-methyl-3,5-dinitrobenzamide
CID 19174875
N-(2,3-dimethyl-4-nitrophenyl)benzamide
CID 156690206

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoic acid?
The IUPAC name of 3-hydroxy-4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoic acid (CID 108744179) is 3-hydroxy-4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoic acid.
What is the SMILES notation for 3-hydroxy-4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoic acid?
The canonical SMILES for 3-hydroxy-4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoic acid is Cc1c([N+](=O)[O-])cc(C(=O)Nc2ccc(C(=O)O)cc2O)cc1[N+](=O)[O-].
What is the InChIKey of 3-hydroxy-4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoic acid?
The InChIKey is GYWFFLKUNCCAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O8/c1-7-11(17(23)24)4-9(5-12(7)18(25)26)14(20)16-10-3-2-8(15(21)22)6-13(10)19/h2-6,19H,1H3,(H,16,20)(H,21,22).
What are the key properties of 3-hydroxy-4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoic acid?
3-hydroxy-4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoic acid has a molecular weight of 361.27 g/mol, XLogP of 2.47, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoic acid is sourced from PubChem (CID 108744179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).