3-hydroxy-2,2-dimethylpyrrolidine-1-carbonitrile

C7H12N2O — CID 127014466

IUPAC3-hydroxy-2,2-dimethylpyrrolidine-1-carbonitrile
SMILESCC1(C)C(O)CCN1C#N
InChIInChI=1S/C7H12N2O/c1-7(2)6(10)3-4-9(7)5-8/h6,10H,3-4H2,1-2H3
InChIKeyPMAGJQFJWKVANP-UHFFFAOYSA-N
MW140.19 g/mol
LogP0.31
Rot. Bonds

About 3-hydroxy-2,2-dimethylpyrrolidine-1-carbonitrile

3-hydroxy-2,2-dimethylpyrrolidine-1-carbonitrile (PubChem CID 127014466) has the molecular formula C7H12N2O and a molecular weight of 140.19 g/mol. Its IUPAC name is 3-hydroxy-2,2-dimethylpyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name3-hydroxy-2,2-dimethylpyrrolidine-1-carbonitrile
PubChem CID127014466
Molecular FormulaC7H12N2O
Molecular Weight140.19 g/mol
Exact Mass140.09
IUPAC Name3-hydroxy-2,2-dimethylpyrrolidine-1-carbonitrile
SMILESCC1(C)C(O)CCN1C#N
InChIInChI=1S/C7H12N2O/c1-7(2)6(10)3-4-9(7)5-8/h6,10H,3-4H2,1-2H3
InChIKeyPMAGJQFJWKVANP-UHFFFAOYSA-N
XLogP0.31
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.19
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-tert-butyl-2,2-dimethylpyrrolidin-3-ol
CID 168820539
1-cycloheptyl-2,2-dimethylpyrrolidin-3-ol
CID 117016811
1-(3-hydroxy-2,2-dimethylpyrrolidin-1-yl)but-2-yn-1-one
CID 130735696
1-[2-(aminomethyl)prop-2-enyl]-2,2-dimethylpyrrolidin-3-ol
CID 131114201
1-(2-methoxyethyl)-2,2-dimethylpyrrolidin-3-ol
CID 117016800
1,2,2-trimethylpiperidine-3-carbonitrile
CID 117019334
4-hydroxy-2,4-dimethylpyrrolidine-1-carbonitrile
CID 156892692
1-cyclopropyl-2,2-dimethylpiperidine-3-carbonitrile
CID 117019338
2-cyclopentyl-1-(3-hydroxy-2,2-dimethylpyrrolidin-1-yl)ethanone
CID 115275051
1-(3-bromo-2,2-dimethylpropyl)-2,2-dimethylpyrrolidin-3-ol
CID 130658724
(2R)-1-methylcyclobutane-1,2-diol
CID 130694777
1-benzyl-2,2-dimethylpyrrolidin-3-ol
CID 83848241

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,2-dimethylpyrrolidine-1-carbonitrile?
The IUPAC name of 3-hydroxy-2,2-dimethylpyrrolidine-1-carbonitrile (CID 127014466) is 3-hydroxy-2,2-dimethylpyrrolidine-1-carbonitrile.
What is the SMILES notation for 3-hydroxy-2,2-dimethylpyrrolidine-1-carbonitrile?
The canonical SMILES for 3-hydroxy-2,2-dimethylpyrrolidine-1-carbonitrile is CC1(C)C(O)CCN1C#N.
What is the InChIKey of 3-hydroxy-2,2-dimethylpyrrolidine-1-carbonitrile?
The InChIKey is PMAGJQFJWKVANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O/c1-7(2)6(10)3-4-9(7)5-8/h6,10H,3-4H2,1-2H3.
What are the key properties of 3-hydroxy-2,2-dimethylpyrrolidine-1-carbonitrile?
3-hydroxy-2,2-dimethylpyrrolidine-1-carbonitrile has a molecular weight of 140.19 g/mol, XLogP of 0.31, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,2-dimethylpyrrolidine-1-carbonitrile is sourced from PubChem (CID 127014466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).