ethyl 3-[(2,4-dimethylphenyl)carbamoyl]-5-nitrobenzoate

C18H18N2O5 — CID 8714399

IUPACethyl 3-[(2,4-dimethylphenyl)carbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)Nc2ccc(C)cc2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H18N2O5/c1-4-25-18(22)14-8-13(9-15(10-14)20(23)24)17(21)19-16-6-5-11(2)7-12(16)3/h5-10H,4H2,1-3H3,(H,19,21)
InChIKeyIJSHZKMQEFQSOF-UHFFFAOYSA-N
MW342.35 g/mol
LogP3.64
Rot. Bonds5

About ethyl 3-[(2,4-dimethylphenyl)carbamoyl]-5-nitrobenzoate

ethyl 3-[(2,4-dimethylphenyl)carbamoyl]-5-nitrobenzoate (PubChem CID 8714399) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is ethyl 3-[(2,4-dimethylphenyl)carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-[(2,4-dimethylphenyl)carbamoyl]-5-nitrobenzoate
PubChem CID8714399
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Nameethyl 3-[(2,4-dimethylphenyl)carbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)Nc2ccc(C)cc2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H18N2O5/c1-4-25-18(22)14-8-13(9-15(10-14)20(23)24)17(21)19-16-6-5-11(2)7-12(16)3/h5-10H,4H2,1-3H3,(H,19,21)
InChIKeyIJSHZKMQEFQSOF-UHFFFAOYSA-N
XLogP3.64
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.64
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-[(2,4-dimethylphenyl)carbamoyl]-5-nitrobenzoate
CID 869200
ethyl 3-[(4-methylphenyl)carbamoyl]-5-nitrobenzoate
CID 8760197
3-O-[2-(2,4-dimethylanilino)-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 2617815
ethyl 3-[(4-bromo-2-fluorophenyl)carbamoyl]-5-nitrobenzoate
CID 26363152
ethyl 3-[(2,5-difluorophenyl)carbamoyl]-5-nitrobenzoate
CID 26360798
methyl 3-[(2-hydroxy-4-methylphenyl)carbamoyl]-5-nitrobenzoate
CID 9495576
ethyl 2-[[3-[(2-ethoxycarbonylphenyl)carbamoyl]-5-nitrobenzoyl]amino]benzoate
CID 3383146
ethyl 3-(ethoxycarbamoyl)-5-nitrobenzoate
CID 46536445
ethyl 3-nitro-5-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)benzoate
CID 16959263
N-[4-[4-[(3,5-dinitrobenzoyl)amino]-3-methylphenyl]-2-methylphenyl]-3,5-dinitrobenzamide
CID 3882039
ethyl 3-[(4-fluorophenyl)carbamoyl]-5-nitrobenzoate
CID 26915534
ethyl 3-[[4-acetamido-2-(trifluoromethyl)phenyl]carbamoyl]-5-nitrobenzoate
CID 18290874

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2,4-dimethylphenyl)carbamoyl]-5-nitrobenzoate?
The IUPAC name of ethyl 3-[(2,4-dimethylphenyl)carbamoyl]-5-nitrobenzoate (CID 8714399) is ethyl 3-[(2,4-dimethylphenyl)carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for ethyl 3-[(2,4-dimethylphenyl)carbamoyl]-5-nitrobenzoate?
The canonical SMILES for ethyl 3-[(2,4-dimethylphenyl)carbamoyl]-5-nitrobenzoate is CCOC(=O)c1cc(C(=O)Nc2ccc(C)cc2C)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-[(2,4-dimethylphenyl)carbamoyl]-5-nitrobenzoate?
The InChIKey is IJSHZKMQEFQSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-4-25-18(22)14-8-13(9-15(10-14)20(23)24)17(21)19-16-6-5-11(2)7-12(16)3/h5-10H,4H2,1-3H3,(H,19,21).
What are the key properties of ethyl 3-[(2,4-dimethylphenyl)carbamoyl]-5-nitrobenzoate?
ethyl 3-[(2,4-dimethylphenyl)carbamoyl]-5-nitrobenzoate has a molecular weight of 342.35 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2,4-dimethylphenyl)carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 8714399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).