ethyl 3-(cyclohexylcarbamoyl)-5-nitrobenzoate

C16H20N2O5 — CID 43002742

IUPACethyl 3-(cyclohexylcarbamoyl)-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)NC2CCCCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H20N2O5/c1-2-23-16(20)12-8-11(9-14(10-12)18(21)22)15(19)17-13-6-4-3-5-7-13/h8-10,13H,2-7H2,1H3,(H,17,19)
InChIKeyVZYXWKOQHMJGRA-UHFFFAOYSA-N
MW320.35 g/mol
LogP2.83
Rot. Bonds5

About ethyl 3-(cyclohexylcarbamoyl)-5-nitrobenzoate

ethyl 3-(cyclohexylcarbamoyl)-5-nitrobenzoate (PubChem CID 43002742) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is ethyl 3-(cyclohexylcarbamoyl)-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-(cyclohexylcarbamoyl)-5-nitrobenzoate
PubChem CID43002742
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Nameethyl 3-(cyclohexylcarbamoyl)-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)NC2CCCCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H20N2O5/c1-2-23-16(20)12-8-11(9-14(10-12)18(21)22)15(19)17-13-6-4-3-5-7-13/h8-10,13H,2-7H2,1H3,(H,17,19)
InChIKeyVZYXWKOQHMJGRA-UHFFFAOYSA-N
XLogP2.83
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.83
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-ethylcyclohexyl)carbamoyl]-5-nitrobenzoate
CID 112816351
ethyl 3-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-5-nitrobenzoate
CID 9404070
N-cyclooctyl-3,5-dinitrobenzamide
CID 4130171
1-N,3-N-dicyclopentyl-5-nitrobenzene-1,3-dicarboxamide
CID 4058305
ethyl 4-[(3-methoxycarbonyl-5-nitrobenzoyl)amino]piperidine-1-carboxylate
CID 31843673
ethyl 3-[(1-benzylpiperidin-4-yl)carbamoyl]-5-nitrobenzoate
CID 46798638
ethyl 3-(ethoxycarbamoyl)-5-nitrobenzoate
CID 46536445
ethyl 3-[[1-(furan-2-carbonyl)piperidin-4-yl]carbamoyl]-5-nitrobenzoate
CID 16962526
ethyl 3-[(4-cyclopentyloxyphenyl)carbamoyl]-5-nitrobenzoate
CID 55563824
ethyl 3-[(5-cyclohexyl-1,3,4-thiadiazol-2-yl)carbamoyl]-5-nitrobenzoate
CID 46528322
ethyl 3-(dimethylaminocarbamoyl)-5-nitrobenzoate
CID 9179836
ethyl 3-(2-methylpropylcarbamoyl)-5-nitrobenzoate
CID 27539039

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(cyclohexylcarbamoyl)-5-nitrobenzoate?
The IUPAC name of ethyl 3-(cyclohexylcarbamoyl)-5-nitrobenzoate (CID 43002742) is ethyl 3-(cyclohexylcarbamoyl)-5-nitrobenzoate.
What is the SMILES notation for ethyl 3-(cyclohexylcarbamoyl)-5-nitrobenzoate?
The canonical SMILES for ethyl 3-(cyclohexylcarbamoyl)-5-nitrobenzoate is CCOC(=O)c1cc(C(=O)NC2CCCCC2)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-(cyclohexylcarbamoyl)-5-nitrobenzoate?
The InChIKey is VZYXWKOQHMJGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-2-23-16(20)12-8-11(9-14(10-12)18(21)22)15(19)17-13-6-4-3-5-7-13/h8-10,13H,2-7H2,1H3,(H,17,19).
What are the key properties of ethyl 3-(cyclohexylcarbamoyl)-5-nitrobenzoate?
ethyl 3-(cyclohexylcarbamoyl)-5-nitrobenzoate has a molecular weight of 320.35 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(cyclohexylcarbamoyl)-5-nitrobenzoate is sourced from PubChem (CID 43002742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).