methyl 3-[(3-nitrobenzoyl)amino]benzoate

C15H12N2O5 — CID 834750

IUPACmethyl 3-[(3-nitrobenzoyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H12N2O5/c1-22-15(19)11-5-2-6-12(8-11)16-14(18)10-4-3-7-13(9-10)17(20)21/h2-9H,1H3,(H,16,18)
InChIKeyJPLAKTDANWXSLP-UHFFFAOYSA-N
MW300.27 g/mol
LogP2.63
Rot. Bonds4

About methyl 3-[(3-nitrobenzoyl)amino]benzoate

methyl 3-[(3-nitrobenzoyl)amino]benzoate (PubChem CID 834750) has the molecular formula C15H12N2O5 and a molecular weight of 300.27 g/mol. Its IUPAC name is methyl 3-[(3-nitrobenzoyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(3-nitrobenzoyl)amino]benzoate
PubChem CID834750
Molecular FormulaC15H12N2O5
Molecular Weight300.27 g/mol
Exact Mass300.07
IUPAC Namemethyl 3-[(3-nitrobenzoyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H12N2O5/c1-22-15(19)11-5-2-6-12(8-11)16-14(18)10-4-3-7-13(9-10)17(20)21/h2-9H,1H3,(H,16,18)
InChIKeyJPLAKTDANWXSLP-UHFFFAOYSA-N
XLogP2.63
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[(3-nitrobenzoyl)amino]benzoate 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

3,5-Dinitro-benzoic acid benzyl ester
CID 517855
Ethyl 4-acetamido-3-nitrobenzoate
CID 2826598
Methyl 3-(propionylamino)benzoate
CID 730634
3-((4-Nitrophenyl)amino)benzoic acid
CID 4763851
4'-Methoxy-3-nitrobenzanilide
CID 306529
5-Nitro-N-phenylanthranilic acid
CID 231061
Mls000757200
CID 349243
2H-3,1-Benzoxazine-2,4(1H)-dione, 6-nitro-
CID 20821
Benzoic acid, 5-(acetylamino)-2-nitro-
CID 78076
[4-(Phenylcarbamoyl)phenyl]methyl nitrate
CID 56659561
Benzoic acid, 3-amino-5-nitro-, ethyl ester
CID 826201
3-(Benzoylamino)benzoic acid
CID 256617

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-nitrobenzoyl)amino]benzoate?
The IUPAC name of methyl 3-[(3-nitrobenzoyl)amino]benzoate (CID 834750) is methyl 3-[(3-nitrobenzoyl)amino]benzoate.
What is the SMILES notation for methyl 3-[(3-nitrobenzoyl)amino]benzoate?
The canonical SMILES for methyl 3-[(3-nitrobenzoyl)amino]benzoate is COC(=O)c1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of methyl 3-[(3-nitrobenzoyl)amino]benzoate?
The InChIKey is JPLAKTDANWXSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O5/c1-22-15(19)11-5-2-6-12(8-11)16-14(18)10-4-3-7-13(9-10)17(20)21/h2-9H,1H3,(H,16,18).
What are the key properties of methyl 3-[(3-nitrobenzoyl)amino]benzoate?
methyl 3-[(3-nitrobenzoyl)amino]benzoate has a molecular weight of 300.27 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-nitrobenzoyl)amino]benzoate is sourced from PubChem (CID 834750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).