ethyl 3-(ethoxycarbamoyl)-5-nitrobenzoate

C12H14N2O6 — CID 46536445

IUPACethyl 3-(ethoxycarbamoyl)-5-nitrobenzoate
SMILESCCONC(=O)c1cc(C(=O)OCC)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O6/c1-3-19-12(16)9-5-8(11(15)13-20-4-2)6-10(7-9)14(17)18/h5-7H,3-4H2,1-2H3,(H,13,15)
InChIKeyATHDOUVIVDYUEK-UHFFFAOYSA-N
MW282.25 g/mol
LogP1.45
Rot. Bonds6

About ethyl 3-(ethoxycarbamoyl)-5-nitrobenzoate

ethyl 3-(ethoxycarbamoyl)-5-nitrobenzoate (PubChem CID 46536445) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is ethyl 3-(ethoxycarbamoyl)-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-(ethoxycarbamoyl)-5-nitrobenzoate
PubChem CID46536445
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Nameethyl 3-(ethoxycarbamoyl)-5-nitrobenzoate
SMILESCCONC(=O)c1cc(C(=O)OCC)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O6/c1-3-19-12(16)9-5-8(11(15)13-20-4-2)6-10(7-9)14(17)18/h5-7H,3-4H2,1-2H3,(H,13,15)
InChIKeyATHDOUVIVDYUEK-UHFFFAOYSA-N
XLogP1.45
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(dimethylaminocarbamoyl)-5-nitrobenzoate
CID 9179836
3-chloro-N-ethoxy-5-nitrobenzamide
CID 78994602
ethyl 3-(2-methylpropylcarbamoyl)-5-nitrobenzoate
CID 27539039
ethyl 3-nitro-5-propanoylbenzoate
CID 134644321
ethyl 3-[(4-methylphenyl)carbamoyl]-5-nitrobenzoate
CID 8760197
ethyl 3-nitro-5-(2,2,2-trifluoroethylcarbamoyl)benzoate
CID 43008403
ethyl 3-(cyclohexylcarbamoyl)-5-nitrobenzoate
CID 43002742
ethyl 3-[(4-fluorophenyl)carbamoyl]-5-nitrobenzoate
CID 26915534
ethyl 3-[(2,4-dimethylphenyl)carbamoyl]-5-nitrobenzoate
CID 8714399
ethyl 3-[(4-ethylcyclohexyl)carbamoyl]-5-nitrobenzoate
CID 112816351
methyl 3-(methoxycarbamoyl)-5-nitrobenzoate
CID 33100164
ethyl 3-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-5-nitrobenzoate
CID 9404070

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(ethoxycarbamoyl)-5-nitrobenzoate?
The IUPAC name of ethyl 3-(ethoxycarbamoyl)-5-nitrobenzoate (CID 46536445) is ethyl 3-(ethoxycarbamoyl)-5-nitrobenzoate.
What is the SMILES notation for ethyl 3-(ethoxycarbamoyl)-5-nitrobenzoate?
The canonical SMILES for ethyl 3-(ethoxycarbamoyl)-5-nitrobenzoate is CCONC(=O)c1cc(C(=O)OCC)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-(ethoxycarbamoyl)-5-nitrobenzoate?
The InChIKey is ATHDOUVIVDYUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6/c1-3-19-12(16)9-5-8(11(15)13-20-4-2)6-10(7-9)14(17)18/h5-7H,3-4H2,1-2H3,(H,13,15).
What are the key properties of ethyl 3-(ethoxycarbamoyl)-5-nitrobenzoate?
ethyl 3-(ethoxycarbamoyl)-5-nitrobenzoate has a molecular weight of 282.25 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(ethoxycarbamoyl)-5-nitrobenzoate is sourced from PubChem (CID 46536445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).