[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 3-cyclohexylpropanoate

C18H21N3O5 — CID 3517927

IUPAC[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 3-cyclohexylpropanoate
SMILESN#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CCC1CCCCC1
InChIInChI=1S/C18H21N3O5/c19-11-14-10-15(21(24)25)7-8-16(14)20-17(22)12-26-18(23)9-6-13-4-2-1-3-5-13/h7-8,10,13H,1-6,9,12H2,(H,20,22)
InChIKeyLEZAXQIYUVTLNM-UHFFFAOYSA-N
MW359.38 g/mol
LogP3.31
Rot. Bonds7

About [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 3-cyclohexylpropanoate

[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 3-cyclohexylpropanoate (PubChem CID 3517927) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 3-cyclohexylpropanoate.

Molecular Properties

Compound Name[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 3-cyclohexylpropanoate
PubChem CID3517927
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Name[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 3-cyclohexylpropanoate
SMILESN#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CCC1CCCCC1
InChIInChI=1S/C18H21N3O5/c19-11-14-10-15(21(24)25)7-8-16(14)20-17(22)12-26-18(23)9-6-13-4-2-1-3-5-13/h7-8,10,13H,1-6,9,12H2,(H,20,22)
InChIKeyLEZAXQIYUVTLNM-UHFFFAOYSA-N
XLogP3.31
TPSA122.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 53.31
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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Frequently Asked Questions

What is the IUPAC name of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 3-cyclohexylpropanoate?
The IUPAC name of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 3-cyclohexylpropanoate (CID 3517927) is [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 3-cyclohexylpropanoate.
What is the SMILES notation for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 3-cyclohexylpropanoate?
The canonical SMILES for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 3-cyclohexylpropanoate is N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CCC1CCCCC1.
What is the InChIKey of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 3-cyclohexylpropanoate?
The InChIKey is LEZAXQIYUVTLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5/c19-11-14-10-15(21(24)25)7-8-16(14)20-17(22)12-26-18(23)9-6-13-4-2-1-3-5-13/h7-8,10,13H,1-6,9,12H2,(H,20,22).
What are the key properties of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 3-cyclohexylpropanoate?
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 3-cyclohexylpropanoate has a molecular weight of 359.38 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 3-cyclohexylpropanoate is sourced from PubChem (CID 3517927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).