3-hydroxy-1-methylpyrrolidine-3-carbonitrile

C6H10N2O — CID 62976231

IUPAC3-hydroxy-1-methylpyrrolidine-3-carbonitrile
SMILESCN1CCC(O)(C#N)C1
InChIInChI=1S/C6H10N2O/c1-8-3-2-6(9,4-7)5-8/h9H,2-3,5H2,1H3
InChIKeyPQLOKYMJWQXSJO-UHFFFAOYSA-N
MW126.16 g/mol
LogP-0.42
Rot. Bonds

About 3-hydroxy-1-methylpyrrolidine-3-carbonitrile

3-hydroxy-1-methylpyrrolidine-3-carbonitrile (PubChem CID 62976231) has the molecular formula C6H10N2O and a molecular weight of 126.16 g/mol. Its IUPAC name is 3-hydroxy-1-methylpyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name3-hydroxy-1-methylpyrrolidine-3-carbonitrile
PubChem CID62976231
Molecular FormulaC6H10N2O
Molecular Weight126.16 g/mol
Exact Mass126.08
IUPAC Name3-hydroxy-1-methylpyrrolidine-3-carbonitrile
SMILESCN1CCC(O)(C#N)C1
InChIInChI=1S/C6H10N2O/c1-8-3-2-6(9,4-7)5-8/h9H,2-3,5H2,1H3
InChIKeyPQLOKYMJWQXSJO-UHFFFAOYSA-N
XLogP-0.42
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.16
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

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Related Compounds

CID 103368051
CID 103368051
CID 126992952
CID 126992952
CID 13726426
CID 13726426
CID 20697380
CID 20697380
CID 59337574
CID 59337574
CID 61977993
CID 61977993
CID 67523045
CID 67523045
CID 67587493
CID 67587493
CID 79117050
CID 79117050
CID 89687967
CID 89687967
CID 89687971
CID 89687971
CID 89687972
CID 89687972

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-methylpyrrolidine-3-carbonitrile?
The IUPAC name of 3-hydroxy-1-methylpyrrolidine-3-carbonitrile (CID 62976231) is 3-hydroxy-1-methylpyrrolidine-3-carbonitrile.
What is the SMILES notation for 3-hydroxy-1-methylpyrrolidine-3-carbonitrile?
The canonical SMILES for 3-hydroxy-1-methylpyrrolidine-3-carbonitrile is CN1CCC(O)(C#N)C1.
What is the InChIKey of 3-hydroxy-1-methylpyrrolidine-3-carbonitrile?
The InChIKey is PQLOKYMJWQXSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O/c1-8-3-2-6(9,4-7)5-8/h9H,2-3,5H2,1H3.
What are the key properties of 3-hydroxy-1-methylpyrrolidine-3-carbonitrile?
3-hydroxy-1-methylpyrrolidine-3-carbonitrile has a molecular weight of 126.16 g/mol, XLogP of -0.42, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-methylpyrrolidine-3-carbonitrile is sourced from PubChem (CID 62976231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).