(Z)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-cyclohexylprop-2-enamide

C17H17ClN2O3 — CID 21207038

IUPAC(Z)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-cyclohexylprop-2-enamide
SMILESN#C/C(=C/c1cc2c(cc1Cl)OCO2)C(=O)NC1CCCCC1
InChIInChI=1S/C17H17ClN2O3/c18-14-8-16-15(22-10-23-16)7-11(14)6-12(9-19)17(21)20-13-4-2-1-3-5-13/h6-8,13H,1-5,10H2,(H,20,21)/b12-6-
InChIKeyQZJRUFDCBYOFNU-SDQBBNPISA-N
MW332.79 g/mol
LogP3.42
Rot. Bonds3

About (Z)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-cyclohexylprop-2-enamide

(Z)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-cyclohexylprop-2-enamide (PubChem CID 21207038) has the molecular formula C17H17ClN2O3 and a molecular weight of 332.79 g/mol. Its IUPAC name is (Z)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-cyclohexylprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-cyclohexylprop-2-enamide
PubChem CID21207038
Molecular FormulaC17H17ClN2O3
Molecular Weight332.79 g/mol
Exact Mass332.09
IUPAC Name(Z)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-cyclohexylprop-2-enamide
SMILESN#C/C(=C/c1cc2c(cc1Cl)OCO2)C(=O)NC1CCCCC1
InChIInChI=1S/C17H17ClN2O3/c18-14-8-16-15(22-10-23-16)7-11(14)6-12(9-19)17(21)20-13-4-2-1-3-5-13/h6-8,13H,1-5,10H2,(H,20,21)/b12-6-
InChIKeyQZJRUFDCBYOFNU-SDQBBNPISA-N
XLogP3.42
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-cyclopropylprop-2-enamide
CID 6004554
3-(1,3-benzodioxol-5-yl)-2-cyano-N-cyclohexylprop-2-enamide
CID 5105175
(E)-2-cyano-N-cyclopropyl-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enamide
CID 126209937
3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
CID 4634545
(2E)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 6128855
(E)-N-benzyl-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enamide
CID 6031391
(Z)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 25252439
(Z)-3-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)-2-cyano-N-cyclohexylprop-2-enamide
CID 133203494
3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
CID 3650917
(Z)-2-cyano-N-cyclopentyl-3-(2-fluorophenyl)prop-2-enamide
CID 51322190
3-[1-(4-chloro-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-cycloheptylprop-2-enamide
CID 75312618
(E)-2-cyano-N-cyclododecyl-3-(2-methoxyphenyl)prop-2-enamide
CID 19175296

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-cyclohexylprop-2-enamide?
The IUPAC name of (Z)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-cyclohexylprop-2-enamide (CID 21207038) is (Z)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-cyclohexylprop-2-enamide.
What is the SMILES notation for (Z)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-cyclohexylprop-2-enamide?
The canonical SMILES for (Z)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-cyclohexylprop-2-enamide is N#C/C(=C/c1cc2c(cc1Cl)OCO2)C(=O)NC1CCCCC1.
What is the InChIKey of (Z)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-cyclohexylprop-2-enamide?
The InChIKey is QZJRUFDCBYOFNU-SDQBBNPISA-N. The full InChI is InChI=1S/C17H17ClN2O3/c18-14-8-16-15(22-10-23-16)7-11(14)6-12(9-19)17(21)20-13-4-2-1-3-5-13/h6-8,13H,1-5,10H2,(H,20,21)/b12-6-.
What are the key properties of (Z)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-cyclohexylprop-2-enamide?
(Z)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-cyclohexylprop-2-enamide has a molecular weight of 332.79 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-cyclohexylprop-2-enamide is sourced from PubChem (CID 21207038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).