1-(2-hydroxy-1-methoxybutan-2-yl)cycloheptane-1-carbonitrile

C13H23NO2 — CID 79131621

IUPAC1-(2-hydroxy-1-methoxybutan-2-yl)cycloheptane-1-carbonitrile
SMILESCCC(O)(COC)C1(C#N)CCCCCC1
InChIInChI=1S/C13H23NO2/c1-3-13(15,11-16-2)12(10-14)8-6-4-5-7-9-12/h15H,3-9,11H2,1-2H3
InChIKeyFRPMILWXEWHDMG-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.64
Rot. Bonds4

About 1-(2-hydroxy-1-methoxybutan-2-yl)cycloheptane-1-carbonitrile

1-(2-hydroxy-1-methoxybutan-2-yl)cycloheptane-1-carbonitrile (PubChem CID 79131621) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 1-(2-hydroxy-1-methoxybutan-2-yl)cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name1-(2-hydroxy-1-methoxybutan-2-yl)cycloheptane-1-carbonitrile
PubChem CID79131621
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name1-(2-hydroxy-1-methoxybutan-2-yl)cycloheptane-1-carbonitrile
SMILESCCC(O)(COC)C1(C#N)CCCCCC1
InChIInChI=1S/C13H23NO2/c1-3-13(15,11-16-2)12(10-14)8-6-4-5-7-9-12/h15H,3-9,11H2,1-2H3
InChIKeyFRPMILWXEWHDMG-UHFFFAOYSA-N
XLogP2.64
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-hydroxy-1-methoxybutan-2-yl)-4,4-dimethylcyclohexane-1-carbonitrile
CID 79132622
4-(2-hydroxy-1-methoxybutan-2-yl)oxane-4-carbonitrile
CID 79132519
3-ethyl-1-(2-hydroxy-1-methoxybutan-2-yl)cyclohexane-1-carbonitrile
CID 79132170
2-[1-(aminomethyl)cyclopentyl]-1-methoxybutan-2-ol
CID 79124394
3-(3-hydroxypentan-3-yl)-1,1-dioxothiolane-3-carbonitrile
CID 115338161
2-bromo-2-(1-cyanocyclohexyl)butanoic acid
CID 70504606
3-(2-hydroxy-1-methoxy-3-methylbutan-2-yl)-1,1-dioxothiolane-3-carbonitrile
CID 115338391
1-(2-hydroxy-3-methylpentan-2-yl)cyclopentane-1-carbonitrile
CID 79130650
3-(3-hydroxypentan-3-yl)oxolane-3-carbonitrile
CID 79129601
1-(2-hydroxy-1-oxopropan-2-yl)cyclooctane-1-carbonitrile
CID 80603940
1-(2-hydroxy-1-oxopropan-2-yl)cyclohexane-1-carbonitrile
CID 79126716
1-[2-hydroxy-1-(4-methoxyphenyl)propan-2-yl]cyclohexane-1-carbonitrile
CID 79130076

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-1-methoxybutan-2-yl)cycloheptane-1-carbonitrile?
The IUPAC name of 1-(2-hydroxy-1-methoxybutan-2-yl)cycloheptane-1-carbonitrile (CID 79131621) is 1-(2-hydroxy-1-methoxybutan-2-yl)cycloheptane-1-carbonitrile.
What is the SMILES notation for 1-(2-hydroxy-1-methoxybutan-2-yl)cycloheptane-1-carbonitrile?
The canonical SMILES for 1-(2-hydroxy-1-methoxybutan-2-yl)cycloheptane-1-carbonitrile is CCC(O)(COC)C1(C#N)CCCCCC1.
What is the InChIKey of 1-(2-hydroxy-1-methoxybutan-2-yl)cycloheptane-1-carbonitrile?
The InChIKey is FRPMILWXEWHDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-3-13(15,11-16-2)12(10-14)8-6-4-5-7-9-12/h15H,3-9,11H2,1-2H3.
What are the key properties of 1-(2-hydroxy-1-methoxybutan-2-yl)cycloheptane-1-carbonitrile?
1-(2-hydroxy-1-methoxybutan-2-yl)cycloheptane-1-carbonitrile has a molecular weight of 225.33 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-1-methoxybutan-2-yl)cycloheptane-1-carbonitrile is sourced from PubChem (CID 79131621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).