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

C15H17NO3 — CID 79136687

IUPAC1-[1,3-benzodioxol-5-yl(hydroxy)methyl]cyclohexane-1-carbonitrile
SMILESN#CC1(C(O)c2ccc3c(c2)OCO3)CCCCC1
InChIInChI=1S/C15H17NO3/c16-9-15(6-2-1-3-7-15)14(17)11-4-5-12-13(8-11)19-10-18-12/h4-5,8,14,17H,1-3,6-7,10H2
InChIKeyYSZRMXGKPFTQHH-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.92
Rot. Bonds2

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

1-[1,3-benzodioxol-5-yl(hydroxy)methyl]cyclohexane-1-carbonitrile (PubChem CID 79136687) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-[1,3-benzodioxol-5-yl(hydroxy)methyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[1,3-benzodioxol-5-yl(hydroxy)methyl]cyclohexane-1-carbonitrile
PubChem CID79136687
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name1-[1,3-benzodioxol-5-yl(hydroxy)methyl]cyclohexane-1-carbonitrile
SMILESN#CC1(C(O)c2ccc3c(c2)OCO3)CCCCC1
InChIInChI=1S/C15H17NO3/c16-9-15(6-2-1-3-7-15)14(17)11-4-5-12-13(8-11)19-10-18-12/h4-5,8,14,17H,1-3,6-7,10H2
InChIKeyYSZRMXGKPFTQHH-UHFFFAOYSA-N
XLogP2.92
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1,3-benzodioxol-5-yl(hydroxy)methyl]-3-ethylcyclohexane-1-carbonitrile
CID 79124726
4-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(hydroxy)methyl]oxane-4-carbonitrile
CID 79125493
[1-(aminomethyl)cyclohexyl]-(1,3-benzodioxol-5-yl)methanol
CID 79135921
1-[(4-bromophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile
CID 79136566
1-[hydroxy-(4-propan-2-ylphenyl)methyl]cycloheptane-1-carbonitrile
CID 79136509
1-[(3-bromo-4-methylphenyl)-hydroxymethyl]cycloheptane-1-carbonitrile
CID 105403971
1-[(4-bromo-3-fluorophenyl)-hydroxymethyl]cyclopentane-1-carbonitrile
CID 81440984
[1-(aminomethyl)cyclobutyl]-(1,3-benzodioxol-5-yl)methanol
CID 79135284
(1R,2R)-1,2-bis(1,3-benzodioxol-5-yl)ethane-1,2-diol
CID 11185720
1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-hydroxymethyl]cyclopentane-1-carbonitrile
CID 79131559
1-[2,3-dihydro-1,4-benzodioxin-6-yl(methylamino)methyl]cyclobutane-1-carbonitrile
CID 116958640
N-(1,3-benzodioxol-5-yl)-1-cyanocyclohexane-1-carboxamide
CID 61459502

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-benzodioxol-5-yl(hydroxy)methyl]cyclohexane-1-carbonitrile?
The IUPAC name of 1-[1,3-benzodioxol-5-yl(hydroxy)methyl]cyclohexane-1-carbonitrile (CID 79136687) is 1-[1,3-benzodioxol-5-yl(hydroxy)methyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[1,3-benzodioxol-5-yl(hydroxy)methyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 1-[1,3-benzodioxol-5-yl(hydroxy)methyl]cyclohexane-1-carbonitrile is N#CC1(C(O)c2ccc3c(c2)OCO3)CCCCC1.
What is the InChIKey of 1-[1,3-benzodioxol-5-yl(hydroxy)methyl]cyclohexane-1-carbonitrile?
The InChIKey is YSZRMXGKPFTQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c16-9-15(6-2-1-3-7-15)14(17)11-4-5-12-13(8-11)19-10-18-12/h4-5,8,14,17H,1-3,6-7,10H2.
What are the key properties of 1-[1,3-benzodioxol-5-yl(hydroxy)methyl]cyclohexane-1-carbonitrile?
1-[1,3-benzodioxol-5-yl(hydroxy)methyl]cyclohexane-1-carbonitrile has a molecular weight of 259.31 g/mol, XLogP of 2.92, 2 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]cyclohexane-1-carbonitrile is sourced from PubChem (CID 79136687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).