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

C18H24N2O5 — CID 112816351

IUPACethyl 3-[(4-ethylcyclohexyl)carbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)NC2CCC(CC)CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H24N2O5/c1-3-12-5-7-15(8-6-12)19-17(21)13-9-14(18(22)25-4-2)11-16(10-13)20(23)24/h9-12,15H,3-8H2,1-2H3,(H,19,21)
InChIKeySBXZAXQTWJAQTH-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.47
Rot. Bonds6

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

ethyl 3-[(4-ethylcyclohexyl)carbamoyl]-5-nitrobenzoate (PubChem CID 112816351) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is ethyl 3-[(4-ethylcyclohexyl)carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-[(4-ethylcyclohexyl)carbamoyl]-5-nitrobenzoate
PubChem CID112816351
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Nameethyl 3-[(4-ethylcyclohexyl)carbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)NC2CCC(CC)CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H24N2O5/c1-3-12-5-7-15(8-6-12)19-17(21)13-9-14(18(22)25-4-2)11-16(10-13)20(23)24/h9-12,15H,3-8H2,1-2H3,(H,19,21)
InChIKeySBXZAXQTWJAQTH-UHFFFAOYSA-N
XLogP3.47
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.47
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-(cyclohexylcarbamoyl)-5-nitrobenzoate
CID 43002742
ethyl 4-[(3-methoxycarbonyl-5-nitrobenzoyl)amino]piperidine-1-carboxylate
CID 31843673
ethyl 3-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-5-nitrobenzoate
CID 9404070
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
3-(cyclopropylcarbamoyl)-5-nitrobenzoic acid
CID 69078594
1-N,3-N-dicyclopentyl-5-nitrobenzene-1,3-dicarboxamide
CID 4058305
ethyl 3-(dimethylaminocarbamoyl)-5-nitrobenzoate
CID 9179836
3-bromo-N-cyclopropyl-5-nitrobenzamide
CID 26369865
ethyl 3-(2-methylpropylcarbamoyl)-5-nitrobenzoate
CID 27539039
ethyl 3-nitro-5-propanoylbenzoate
CID 134644321

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-ethylcyclohexyl)carbamoyl]-5-nitrobenzoate?
The IUPAC name of ethyl 3-[(4-ethylcyclohexyl)carbamoyl]-5-nitrobenzoate (CID 112816351) is ethyl 3-[(4-ethylcyclohexyl)carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for ethyl 3-[(4-ethylcyclohexyl)carbamoyl]-5-nitrobenzoate?
The canonical SMILES for ethyl 3-[(4-ethylcyclohexyl)carbamoyl]-5-nitrobenzoate is CCOC(=O)c1cc(C(=O)NC2CCC(CC)CC2)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-[(4-ethylcyclohexyl)carbamoyl]-5-nitrobenzoate?
The InChIKey is SBXZAXQTWJAQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-3-12-5-7-15(8-6-12)19-17(21)13-9-14(18(22)25-4-2)11-16(10-13)20(23)24/h9-12,15H,3-8H2,1-2H3,(H,19,21).
What are the key properties of ethyl 3-[(4-ethylcyclohexyl)carbamoyl]-5-nitrobenzoate?
ethyl 3-[(4-ethylcyclohexyl)carbamoyl]-5-nitrobenzoate has a molecular weight of 348.40 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-ethylcyclohexyl)carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 112816351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).