ethyl 3-[(4-methylphenyl)carbamoyl]-5-nitrobenzoate

C17H16N2O5 — CID 8760197

IUPACethyl 3-[(4-methylphenyl)carbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)Nc2ccc(C)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H16N2O5/c1-3-24-17(21)13-8-12(9-15(10-13)19(22)23)16(20)18-14-6-4-11(2)5-7-14/h4-10H,3H2,1-2H3,(H,18,20)
InChIKeyBPWGEBWKUSVASX-UHFFFAOYSA-N
MW328.32 g/mol
LogP3.33
Rot. Bonds5

About ethyl 3-[(4-methylphenyl)carbamoyl]-5-nitrobenzoate

ethyl 3-[(4-methylphenyl)carbamoyl]-5-nitrobenzoate (PubChem CID 8760197) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is ethyl 3-[(4-methylphenyl)carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-[(4-methylphenyl)carbamoyl]-5-nitrobenzoate
PubChem CID8760197
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Nameethyl 3-[(4-methylphenyl)carbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)Nc2ccc(C)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H16N2O5/c1-3-24-17(21)13-8-12(9-15(10-13)19(22)23)16(20)18-14-6-4-11(2)5-7-14/h4-10H,3H2,1-2H3,(H,18,20)
InChIKeyBPWGEBWKUSVASX-UHFFFAOYSA-N
XLogP3.33
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 53.33
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

ethyl 3-[(4-fluorophenyl)carbamoyl]-5-nitrobenzoate
CID 26915534
N-(4-methylphenyl)-3,5-dinitrobenzamide
CID 3094563
ethyl 3-[(2,4-dimethylphenyl)carbamoyl]-5-nitrobenzoate
CID 8714399
ethyl 3-[(4-methyl-3-sulfamoylphenyl)carbamoyl]-5-nitrobenzoate
CID 46809534
ethyl 3-[(4-cyclopentyloxyphenyl)carbamoyl]-5-nitrobenzoate
CID 55563824
ethyl 3-nitro-5-[[4-(tetrazol-1-yl)phenyl]carbamoyl]benzoate
CID 26729054
ethyl 3-(1,3-benzodioxol-5-ylcarbamoyl)-5-nitrobenzoate
CID 8701091
ethyl 4-[(4-nitrobenzoyl)amino]benzoate
CID 744546
ethyl 3-(ethoxycarbamoyl)-5-nitrobenzoate
CID 46536445
ethyl 3-[[(1S)-1-(4-methylphenyl)propyl]carbamoyl]-5-nitrobenzoate
CID 9296949
2-methoxyethyl 4-[(3,5-dinitrobenzoyl)amino]benzoate
CID 19169304
ethyl 3-[[3-methyl-4-(tetrazol-1-yl)phenyl]carbamoyl]-5-nitrobenzoate
CID 36722501

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-methylphenyl)carbamoyl]-5-nitrobenzoate?
The IUPAC name of ethyl 3-[(4-methylphenyl)carbamoyl]-5-nitrobenzoate (CID 8760197) is ethyl 3-[(4-methylphenyl)carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for ethyl 3-[(4-methylphenyl)carbamoyl]-5-nitrobenzoate?
The canonical SMILES for ethyl 3-[(4-methylphenyl)carbamoyl]-5-nitrobenzoate is CCOC(=O)c1cc(C(=O)Nc2ccc(C)cc2)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-[(4-methylphenyl)carbamoyl]-5-nitrobenzoate?
The InChIKey is BPWGEBWKUSVASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-3-24-17(21)13-8-12(9-15(10-13)19(22)23)16(20)18-14-6-4-11(2)5-7-14/h4-10H,3H2,1-2H3,(H,18,20).
What are the key properties of ethyl 3-[(4-methylphenyl)carbamoyl]-5-nitrobenzoate?
ethyl 3-[(4-methylphenyl)carbamoyl]-5-nitrobenzoate has a molecular weight of 328.32 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-methylphenyl)carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 8760197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).