1-(3,4-dimethoxyphenyl)-4-hydroxycyclohexane-1,4-dicarbonitrile

C16H18N2O3 — CID 3757105

IUPAC1-(3,4-dimethoxyphenyl)-4-hydroxycyclohexane-1,4-dicarbonitrile
SMILESCOc1ccc(C2(C#N)CCC(O)(C#N)CC2)cc1OC
InChIInChI=1S/C16H18N2O3/c1-20-13-4-3-12(9-14(13)21-2)15(10-17)5-7-16(19,11-18)8-6-15/h3-4,9,19H,5-8H2,1-2H3
InChIKeyITAZKJGLJISRSM-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.29
Rot. Bonds3

About 1-(3,4-dimethoxyphenyl)-4-hydroxycyclohexane-1,4-dicarbonitrile

1-(3,4-dimethoxyphenyl)-4-hydroxycyclohexane-1,4-dicarbonitrile (PubChem CID 3757105) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-4-hydroxycyclohexane-1,4-dicarbonitrile.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-4-hydroxycyclohexane-1,4-dicarbonitrile
PubChem CID3757105
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name1-(3,4-dimethoxyphenyl)-4-hydroxycyclohexane-1,4-dicarbonitrile
SMILESCOc1ccc(C2(C#N)CCC(O)(C#N)CC2)cc1OC
InChIInChI=1S/C16H18N2O3/c1-20-13-4-3-12(9-14(13)21-2)15(10-17)5-7-16(19,11-18)8-6-15/h3-4,9,19H,5-8H2,1-2H3
InChIKeyITAZKJGLJISRSM-UHFFFAOYSA-N
XLogP2.29
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethoxy-3-methoxyphenyl)cyclopropane-1-carbonitrile
CID 116989214
2-(3,4-dimethoxyphenyl)spiro[3.4]octane-2-carbonitrile
CID 65003162
methyl 4-cyano-4-(3,4-dimethoxyphenyl)cyclohexane-1-carboxylate
CID 909010
4-(2,3-dihydro-1H-inden-2-ylamino)-1-(3,4-dimethoxyphenyl)cyclohexane-1-carbonitrile;hydrochloride
CID 14392041
1-(3-cyclopentyloxy-4-methoxyphenyl)cyclopentane-1-carbonitrile
CID 154535456
1-(3-chloro-4-methoxyphenyl)cyclobutane-1-carbonitrile
CID 83707869
1-(3-fluoro-4-methoxyphenyl)cyclohexane-1-carbonitrile
CID 142504266
1-(3,4-dimethoxyphenyl)-2,2-dimethylcyclopropane-1-carbonitrile
CID 116842265
(3aS,6aR)-5-cyano-5-(3,4-dimethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid
CID 11197828
5-cyano-5-(3,4-dimethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid
CID 85432081
1-(3-formyl-4-methoxyphenyl)cyclobutane-1-carbonitrile
CID 140857950
4-(4-methoxy-3-methylphenyl)-1-methylpiperidine-4-carbonitrile
CID 82085511

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-4-hydroxycyclohexane-1,4-dicarbonitrile?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-4-hydroxycyclohexane-1,4-dicarbonitrile (CID 3757105) is 1-(3,4-dimethoxyphenyl)-4-hydroxycyclohexane-1,4-dicarbonitrile.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-4-hydroxycyclohexane-1,4-dicarbonitrile?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-4-hydroxycyclohexane-1,4-dicarbonitrile is COc1ccc(C2(C#N)CCC(O)(C#N)CC2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-4-hydroxycyclohexane-1,4-dicarbonitrile?
The InChIKey is ITAZKJGLJISRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-20-13-4-3-12(9-14(13)21-2)15(10-17)5-7-16(19,11-18)8-6-15/h3-4,9,19H,5-8H2,1-2H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-4-hydroxycyclohexane-1,4-dicarbonitrile?
1-(3,4-dimethoxyphenyl)-4-hydroxycyclohexane-1,4-dicarbonitrile has a molecular weight of 286.33 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-4-hydroxycyclohexane-1,4-dicarbonitrile is sourced from PubChem (CID 3757105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).