methyl 4-[(3-methyl-4-nitrobenzoyl)amino]benzoate

C16H14N2O5 — CID 5080605

IUPACmethyl 4-[(3-methyl-4-nitrobenzoyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1
InChIInChI=1S/C16H14N2O5/c1-10-9-12(5-8-14(10)18(21)22)15(19)17-13-6-3-11(4-7-13)16(20)23-2/h3-9H,1-2H3,(H,17,19)
InChIKeyJSNSBVSNAVHJIS-UHFFFAOYSA-N
MW314.30 g/mol
LogP2.94
Rot. Bonds4

About methyl 4-[(3-methyl-4-nitrobenzoyl)amino]benzoate

methyl 4-[(3-methyl-4-nitrobenzoyl)amino]benzoate (PubChem CID 5080605) has the molecular formula C16H14N2O5 and a molecular weight of 314.30 g/mol. Its IUPAC name is methyl 4-[(3-methyl-4-nitrobenzoyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-methyl-4-nitrobenzoyl)amino]benzoate
PubChem CID5080605
Molecular FormulaC16H14N2O5
Molecular Weight314.30 g/mol
Exact Mass314.09
IUPAC Namemethyl 4-[(3-methyl-4-nitrobenzoyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1
InChIInChI=1S/C16H14N2O5/c1-10-9-12(5-8-14(10)18(21)22)15(19)17-13-6-3-11(4-7-13)16(20)23-2/h3-9H,1-2H3,(H,17,19)
InChIKeyJSNSBVSNAVHJIS-UHFFFAOYSA-N
XLogP2.94
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 52.94
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'}

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Related Compounds

N-(4-ethylphenyl)-3-methyl-4-nitrobenzamide
CID 4065155
N-[4-(acetylcarbamothioylamino)phenyl]-3-methyl-4-nitrobenzamide
CID 5230068
N-[4-(4-chlorophenoxy)phenyl]-3-methyl-4-nitrobenzamide
CID 2279055
methyl 4-[(4-chloro-3,5-dinitrobenzoyl)amino]benzoate
CID 4633777
N-(3,4-difluorophenyl)-3-methyl-4-nitrobenzamide
CID 786997
5-[(3-methyl-4-nitrobenzoyl)amino]benzene-1,3-dicarboxylate
CID 7278870
methyl 4-(3-methyl-4-nitrophenoxy)benzoate
CID 60980580
3-hydroxy-N-(4-methylphenyl)-4-nitrobenzamide
CID 17411476
N-(4-cyclohexylphenyl)-3-methyl-4-nitrobenzamide
CID 155697179
N-[4-(diethylaminomethyl)phenyl]-3-methyl-4-nitrobenzamide
CID 959332
methyl 4,5-dimethyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 705597
N-[2-(4-tert-butylanilino)-2-oxoethyl]-3-methyl-4-nitrobenzamide
CID 112768467

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-methyl-4-nitrobenzoyl)amino]benzoate?
The IUPAC name of methyl 4-[(3-methyl-4-nitrobenzoyl)amino]benzoate (CID 5080605) is methyl 4-[(3-methyl-4-nitrobenzoyl)amino]benzoate.
What is the SMILES notation for methyl 4-[(3-methyl-4-nitrobenzoyl)amino]benzoate?
The canonical SMILES for methyl 4-[(3-methyl-4-nitrobenzoyl)amino]benzoate is COC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1.
What is the InChIKey of methyl 4-[(3-methyl-4-nitrobenzoyl)amino]benzoate?
The InChIKey is JSNSBVSNAVHJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5/c1-10-9-12(5-8-14(10)18(21)22)15(19)17-13-6-3-11(4-7-13)16(20)23-2/h3-9H,1-2H3,(H,17,19).
What are the key properties of methyl 4-[(3-methyl-4-nitrobenzoyl)amino]benzoate?
methyl 4-[(3-methyl-4-nitrobenzoyl)amino]benzoate has a molecular weight of 314.30 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-methyl-4-nitrobenzoyl)amino]benzoate is sourced from PubChem (CID 5080605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).