2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonitrile

C7H12N2O — CID 102780736

IUPAC2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonitrile
SMILESCC1CCN(C#N)C1CO
InChIInChI=1S/C7H12N2O/c1-6-2-3-9(5-8)7(6)4-10/h6-7,10H,2-4H2,1H3
InChIKeyNZBLHTIUCHQWRV-UHFFFAOYSA-N
MW140.19 g/mol
LogP0.17
Rot. Bonds1

About 2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonitrile

2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonitrile (PubChem CID 102780736) has the molecular formula C7H12N2O and a molecular weight of 140.19 g/mol. Its IUPAC name is 2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonitrile
PubChem CID102780736
Molecular FormulaC7H12N2O
Molecular Weight140.19 g/mol
Exact Mass140.09
IUPAC Name2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonitrile
SMILESCC1CCN(C#N)C1CO
InChIInChI=1S/C7H12N2O/c1-6-2-3-9(5-8)7(6)4-10/h6-7,10H,2-4H2,1H3
InChIKeyNZBLHTIUCHQWRV-UHFFFAOYSA-N
XLogP0.17
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.19
LogP ≤ 50.17
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

2-ethyl-3-(hydroxymethyl)pyrrolidine-1-carbonitrile
CID 130877876
1-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]cyclopropane-1-carbonitrile
CID 102780747
N-(2-cyanophenyl)-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]propanamide
CID 102780960
(1-cyclopentyl-3-methylpyrrolidin-2-yl)methanol
CID 102788516
1-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]cyclobutane-1-carbonitrile
CID 102780761
1-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]cyclopentane-1-carbonitrile
CID 102780745
[3-methyl-1-(2-sulfanylethyl)pyrrolidin-2-yl]methanol
CID 102789795
[1-(azetidin-3-yl)-3-methylpyrrolidin-2-yl]methanol
CID 102789766
[1-(2-fluoroethyl)-3-methylpyrrolidin-2-yl]methanol
CID 102787851
[1-(2,2-diethoxyethyl)-3-methylpyrrolidin-2-yl]methanol
CID 102782497
2-[2-amino-5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]phenyl]acetonitrile
CID 102777273
2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-methylbenzonitrile
CID 107927925

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonitrile?
The IUPAC name of 2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonitrile (CID 102780736) is 2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonitrile.
What is the SMILES notation for 2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonitrile?
The canonical SMILES for 2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonitrile is CC1CCN(C#N)C1CO.
What is the InChIKey of 2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonitrile?
The InChIKey is NZBLHTIUCHQWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O/c1-6-2-3-9(5-8)7(6)4-10/h6-7,10H,2-4H2,1H3.
What are the key properties of 2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonitrile?
2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonitrile has a molecular weight of 140.19 g/mol, XLogP of 0.17, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonitrile is sourced from PubChem (CID 102780736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).