methyl 3-[(4-nitrophenyl)carbamoyl]benzoate

C15H12N2O5 — CID 17175216

IUPACmethyl 3-[(4-nitrophenyl)carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C15H12N2O5/c1-22-15(19)11-4-2-3-10(9-11)14(18)16-12-5-7-13(8-6-12)17(20)21/h2-9H,1H3,(H,16,18)
InChIKeyVCBPCYLIRVAQOU-UHFFFAOYSA-N
MW300.27 g/mol
LogP2.63
Rot. Bonds4

About methyl 3-[(4-nitrophenyl)carbamoyl]benzoate

methyl 3-[(4-nitrophenyl)carbamoyl]benzoate (PubChem CID 17175216) has the molecular formula C15H12N2O5 and a molecular weight of 300.27 g/mol. Its IUPAC name is methyl 3-[(4-nitrophenyl)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(4-nitrophenyl)carbamoyl]benzoate
PubChem CID17175216
Molecular FormulaC15H12N2O5
Molecular Weight300.27 g/mol
Exact Mass300.07
IUPAC Namemethyl 3-[(4-nitrophenyl)carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C15H12N2O5/c1-22-15(19)11-4-2-3-10(9-11)14(18)16-12-5-7-13(8-6-12)17(20)21/h2-9H,1H3,(H,16,18)
InChIKeyVCBPCYLIRVAQOU-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'}

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Related Compounds

methyl 3-[(4-acetamidophenyl)carbamoyl]benzoate
CID 17175145
3-acetamido-N-(4-nitrophenyl)benzamide
CID 127116027
methyl 3-[(2-hydroxy-4-nitrophenyl)carbamoyl]benzoate
CID 108799749
3-methyl-N-[4-(4-nitrophenyl)phenyl]benzamide
CID 122714277
methyl 3-[(4-chlorophenyl)carbamoyl]-5-nitrobenzoate
CID 690575
methyl 3-[(4-carbamoylphenyl)carbamoyl]benzoate
CID 17175176
3-bromo-N-[4-[(4-nitrobenzoyl)amino]phenyl]benzamide
CID 3455243
ethane;methyl 3-nitrobenzoate
CID 166455377
methyl 3-[[4-(propanoylamino)phenyl]carbamoyl]benzoate
CID 17204969
methyl 3-[(4-nitrophenoxy)carbonylamino]benzoate
CID 19081261
methyl 3-[(4-methylsulfanylphenyl)carbamoyl]-5-nitrobenzoate
CID 42369712
methyl 3-[(4-nitrophenyl)methylsulfonylcarbamoyl]benzoate
CID 55823846

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-nitrophenyl)carbamoyl]benzoate?
The IUPAC name of methyl 3-[(4-nitrophenyl)carbamoyl]benzoate (CID 17175216) is methyl 3-[(4-nitrophenyl)carbamoyl]benzoate.
What is the SMILES notation for methyl 3-[(4-nitrophenyl)carbamoyl]benzoate?
The canonical SMILES for methyl 3-[(4-nitrophenyl)carbamoyl]benzoate is COC(=O)c1cccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of methyl 3-[(4-nitrophenyl)carbamoyl]benzoate?
The InChIKey is VCBPCYLIRVAQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O5/c1-22-15(19)11-4-2-3-10(9-11)14(18)16-12-5-7-13(8-6-12)17(20)21/h2-9H,1H3,(H,16,18).
What are the key properties of methyl 3-[(4-nitrophenyl)carbamoyl]benzoate?
methyl 3-[(4-nitrophenyl)carbamoyl]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-[(4-nitrophenyl)carbamoyl]benzoate is sourced from PubChem (CID 17175216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).