1-[1,3-benzodioxol-5-yl(hydroxy)methyl]-3-ethylcyclohexane-1-carbonitrile

C17H21NO3 — CID 79124726

IUPAC1-[1,3-benzodioxol-5-yl(hydroxy)methyl]-3-ethylcyclohexane-1-carbonitrile
SMILESCCC1CCCC(C#N)(C(O)c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C17H21NO3/c1-2-12-4-3-7-17(9-12,10-18)16(19)13-5-6-14-15(8-13)21-11-20-14/h5-6,8,12,16,19H,2-4,7,9,11H2,1H3
InChIKeyOEQUOJUZXWOPAT-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.56
Rot. Bonds3

About 1-[1,3-benzodioxol-5-yl(hydroxy)methyl]-3-ethylcyclohexane-1-carbonitrile

1-[1,3-benzodioxol-5-yl(hydroxy)methyl]-3-ethylcyclohexane-1-carbonitrile (PubChem CID 79124726) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-[1,3-benzodioxol-5-yl(hydroxy)methyl]-3-ethylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[1,3-benzodioxol-5-yl(hydroxy)methyl]-3-ethylcyclohexane-1-carbonitrile
PubChem CID79124726
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name1-[1,3-benzodioxol-5-yl(hydroxy)methyl]-3-ethylcyclohexane-1-carbonitrile
SMILESCCC1CCCC(C#N)(C(O)c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C17H21NO3/c1-2-12-4-3-7-17(9-12,10-18)16(19)13-5-6-14-15(8-13)21-11-20-14/h5-6,8,12,16,19H,2-4,7,9,11H2,1H3
InChIKeyOEQUOJUZXWOPAT-UHFFFAOYSA-N
XLogP3.56
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1,3-benzodioxol-5-yl(hydroxy)methyl]cyclohexane-1-carbonitrile
CID 79136687
1-[(3-chloro-5-fluorophenyl)-hydroxymethyl]-3-ethylcyclohexane-1-carbonitrile
CID 114455022
3-ethyl-1-[hydroxy-[3-(methoxymethyl)phenyl]methyl]cyclopentane-1-carbonitrile
CID 79127886
3-ethyl-1-[hydroxy-(2-methoxyphenyl)methyl]cyclohexane-1-carbonitrile
CID 79129266
1-[(5-bromothiophen-2-yl)-hydroxymethyl]-3-ethylcyclohexane-1-carbonitrile
CID 79136828
4-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(hydroxy)methyl]oxane-4-carbonitrile
CID 79125493
3-ethyl-1-[hydroxy-(5-methylfuran-2-yl)methyl]cyclopentane-1-carbonitrile
CID 79136468
[1-(aminomethyl)cyclohexyl]-(1,3-benzodioxol-5-yl)methanol
CID 79135921
4-ethyl-1-[hydroxy-(4-methylphenyl)methyl]cyclohexane-1-carbonitrile
CID 79137420
1-[hydroxy(naphthalen-2-yl)methyl]-3-methylcyclohexane-1-carbonitrile
CID 79125304
1-[(2,4-difluorophenyl)-hydroxymethyl]-3-ethylcyclopentane-1-carbonitrile
CID 79136634
[1-(aminomethyl)cyclobutyl]-(1,3-benzodioxol-5-yl)methanol
CID 79135284

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-benzodioxol-5-yl(hydroxy)methyl]-3-ethylcyclohexane-1-carbonitrile?
The IUPAC name of 1-[1,3-benzodioxol-5-yl(hydroxy)methyl]-3-ethylcyclohexane-1-carbonitrile (CID 79124726) is 1-[1,3-benzodioxol-5-yl(hydroxy)methyl]-3-ethylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[1,3-benzodioxol-5-yl(hydroxy)methyl]-3-ethylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-[1,3-benzodioxol-5-yl(hydroxy)methyl]-3-ethylcyclohexane-1-carbonitrile is CCC1CCCC(C#N)(C(O)c2ccc3c(c2)OCO3)C1.
What is the InChIKey of 1-[1,3-benzodioxol-5-yl(hydroxy)methyl]-3-ethylcyclohexane-1-carbonitrile?
The InChIKey is OEQUOJUZXWOPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-2-12-4-3-7-17(9-12,10-18)16(19)13-5-6-14-15(8-13)21-11-20-14/h5-6,8,12,16,19H,2-4,7,9,11H2,1H3.
What are the key properties of 1-[1,3-benzodioxol-5-yl(hydroxy)methyl]-3-ethylcyclohexane-1-carbonitrile?
1-[1,3-benzodioxol-5-yl(hydroxy)methyl]-3-ethylcyclohexane-1-carbonitrile has a molecular weight of 287.36 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-benzodioxol-5-yl(hydroxy)methyl]-3-ethylcyclohexane-1-carbonitrile is sourced from PubChem (CID 79124726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).