1-(1-hydroxy-2-methylbutyl)cycloheptane-1-carbonitrile

C13H23NO — CID 79131876

IUPAC1-(1-hydroxy-2-methylbutyl)cycloheptane-1-carbonitrile
SMILESCCC(C)C(O)C1(C#N)CCCCCC1
InChIInChI=1S/C13H23NO/c1-3-11(2)12(15)13(10-14)8-6-4-5-7-9-13/h11-12,15H,3-9H2,1-2H3
InChIKeyPGYZGMIZHWZXPL-UHFFFAOYSA-N
MW209.33 g/mol
LogP3.26
Rot. Bonds3

About 1-(1-hydroxy-2-methylbutyl)cycloheptane-1-carbonitrile

1-(1-hydroxy-2-methylbutyl)cycloheptane-1-carbonitrile (PubChem CID 79131876) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is 1-(1-hydroxy-2-methylbutyl)cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name1-(1-hydroxy-2-methylbutyl)cycloheptane-1-carbonitrile
PubChem CID79131876
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name1-(1-hydroxy-2-methylbutyl)cycloheptane-1-carbonitrile
SMILESCCC(C)C(O)C1(C#N)CCCCCC1
InChIInChI=1S/C13H23NO/c1-3-11(2)12(15)13(10-14)8-6-4-5-7-9-13/h11-12,15H,3-9H2,1-2H3
InChIKeyPGYZGMIZHWZXPL-UHFFFAOYSA-N
XLogP3.26
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-hydroxy-2-methylbutyl)cyclohexane-1-carbonitrile
CID 79131643
1-(1-hydroxy-2-methylbutyl)cyclopentane-1-carbonitrile
CID 79137087
1-(2-ethyl-1-hydroxybutyl)cycloheptane-1-carbonitrile
CID 79136082
1-(1-hydroxy-2-methylbutyl)-3-methylcyclohexane-1-carbonitrile
CID 79136737
1-(1-hydroxy-2,2-dimethoxyethyl)cyclobutane-1-carbonitrile
CID 79128068
1-(1-hydroxy-3-methoxy-2-methylpropyl)-4,4-dimethylcyclohexane-1-carbonitrile
CID 116503423
1-propan-2-ylcyclopentane-1-carbonitrile
CID 58070341
1-(1-methoxypropan-2-yl)cyclohexane-1-carbonitrile
CID 126977196
1-[(1R)-1-aminoethyl]cyclohexane-1-carbonitrile
CID 90188552
1-(1-hydroxy-3,3-dimethylbutyl)cycloheptane-1-carbonitrile
CID 79132948
methyl 2-(1-cyanocycloheptyl)-2-hydroxyacetate
CID 79127181
4-tert-butyl-1-(1-hydroxy-3-methoxy-2-methylpropyl)cyclohexane-1-carbonitrile
CID 116503435

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-2-methylbutyl)cycloheptane-1-carbonitrile?
The IUPAC name of 1-(1-hydroxy-2-methylbutyl)cycloheptane-1-carbonitrile (CID 79131876) is 1-(1-hydroxy-2-methylbutyl)cycloheptane-1-carbonitrile.
What is the SMILES notation for 1-(1-hydroxy-2-methylbutyl)cycloheptane-1-carbonitrile?
The canonical SMILES for 1-(1-hydroxy-2-methylbutyl)cycloheptane-1-carbonitrile is CCC(C)C(O)C1(C#N)CCCCCC1.
What is the InChIKey of 1-(1-hydroxy-2-methylbutyl)cycloheptane-1-carbonitrile?
The InChIKey is PGYZGMIZHWZXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO/c1-3-11(2)12(15)13(10-14)8-6-4-5-7-9-13/h11-12,15H,3-9H2,1-2H3.
What are the key properties of 1-(1-hydroxy-2-methylbutyl)cycloheptane-1-carbonitrile?
1-(1-hydroxy-2-methylbutyl)cycloheptane-1-carbonitrile has a molecular weight of 209.33 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-2-methylbutyl)cycloheptane-1-carbonitrile is sourced from PubChem (CID 79131876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).