2-(3-hydroxypyrrolidin-1-yl)-4-methylcyclohexane-1-carbonitrile

C12H20N2O — CID 62943178

IUPAC2-(3-hydroxypyrrolidin-1-yl)-4-methylcyclohexane-1-carbonitrile
SMILESCC1CCC(C#N)C(N2CCC(O)C2)C1
InChIInChI=1S/C12H20N2O/c1-9-2-3-10(7-13)12(6-9)14-5-4-11(15)8-14/h9-12,15H,2-6,8H2,1H3
InChIKeyPSSMFVYRKRMVSB-UHFFFAOYSA-N
MW208.30 g/mol
LogP1.38
Rot. Bonds1

About 2-(3-hydroxypyrrolidin-1-yl)-4-methylcyclohexane-1-carbonitrile

2-(3-hydroxypyrrolidin-1-yl)-4-methylcyclohexane-1-carbonitrile (PubChem CID 62943178) has the molecular formula C12H20N2O and a molecular weight of 208.30 g/mol. Its IUPAC name is 2-(3-hydroxypyrrolidin-1-yl)-4-methylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-(3-hydroxypyrrolidin-1-yl)-4-methylcyclohexane-1-carbonitrile
PubChem CID62943178
Molecular FormulaC12H20N2O
Molecular Weight208.30 g/mol
Exact Mass208.16
IUPAC Name2-(3-hydroxypyrrolidin-1-yl)-4-methylcyclohexane-1-carbonitrile
SMILESCC1CCC(C#N)C(N2CCC(O)C2)C1
InChIInChI=1S/C12H20N2O/c1-9-2-3-10(7-13)12(6-9)14-5-4-11(15)8-14/h9-12,15H,2-6,8H2,1H3
InChIKeyPSSMFVYRKRMVSB-UHFFFAOYSA-N
XLogP1.38
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypyrrolidin-1-yl)-4-methylcyclohexane-1-carbonitrile?
The IUPAC name of 2-(3-hydroxypyrrolidin-1-yl)-4-methylcyclohexane-1-carbonitrile (CID 62943178) is 2-(3-hydroxypyrrolidin-1-yl)-4-methylcyclohexane-1-carbonitrile.
What is the SMILES notation for 2-(3-hydroxypyrrolidin-1-yl)-4-methylcyclohexane-1-carbonitrile?
The canonical SMILES for 2-(3-hydroxypyrrolidin-1-yl)-4-methylcyclohexane-1-carbonitrile is CC1CCC(C#N)C(N2CCC(O)C2)C1.
What is the InChIKey of 2-(3-hydroxypyrrolidin-1-yl)-4-methylcyclohexane-1-carbonitrile?
The InChIKey is PSSMFVYRKRMVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-9-2-3-10(7-13)12(6-9)14-5-4-11(15)8-14/h9-12,15H,2-6,8H2,1H3.
What are the key properties of 2-(3-hydroxypyrrolidin-1-yl)-4-methylcyclohexane-1-carbonitrile?
2-(3-hydroxypyrrolidin-1-yl)-4-methylcyclohexane-1-carbonitrile has a molecular weight of 208.30 g/mol, XLogP of 1.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypyrrolidin-1-yl)-4-methylcyclohexane-1-carbonitrile is sourced from PubChem (CID 62943178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).