2-(3,4-dimethyl-2-oxopyrrolidin-1-yl)acetonitrile

C8H12N2O — CID 87596541

IUPAC2-(3,4-dimethyl-2-oxopyrrolidin-1-yl)acetonitrile
SMILESCC1CN(CC#N)C(=O)C1C
InChIInChI=1S/C8H12N2O/c1-6-5-10(4-3-9)8(11)7(6)2/h6-7H,4-5H2,1-2H3
InChIKeyVVOWJSRTITVKSD-UHFFFAOYSA-N
MW152.20 g/mol
LogP0.62
Rot. Bonds1

About 2-(3,4-dimethyl-2-oxopyrrolidin-1-yl)acetonitrile

2-(3,4-dimethyl-2-oxopyrrolidin-1-yl)acetonitrile (PubChem CID 87596541) has the molecular formula C8H12N2O and a molecular weight of 152.20 g/mol. Its IUPAC name is 2-(3,4-dimethyl-2-oxopyrrolidin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(3,4-dimethyl-2-oxopyrrolidin-1-yl)acetonitrile
PubChem CID87596541
Molecular FormulaC8H12N2O
Molecular Weight152.20 g/mol
Exact Mass152.09
IUPAC Name2-(3,4-dimethyl-2-oxopyrrolidin-1-yl)acetonitrile
SMILESCC1CN(CC#N)C(=O)C1C
InChIInChI=1S/C8H12N2O/c1-6-5-10(4-3-9)8(11)7(6)2/h6-7H,4-5H2,1-2H3
InChIKeyVVOWJSRTITVKSD-UHFFFAOYSA-N
XLogP0.62
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethyl-2-oxopyrrolidin-1-yl)acetonitrile?
The IUPAC name of 2-(3,4-dimethyl-2-oxopyrrolidin-1-yl)acetonitrile (CID 87596541) is 2-(3,4-dimethyl-2-oxopyrrolidin-1-yl)acetonitrile.
What is the SMILES notation for 2-(3,4-dimethyl-2-oxopyrrolidin-1-yl)acetonitrile?
The canonical SMILES for 2-(3,4-dimethyl-2-oxopyrrolidin-1-yl)acetonitrile is CC1CN(CC#N)C(=O)C1C.
What is the InChIKey of 2-(3,4-dimethyl-2-oxopyrrolidin-1-yl)acetonitrile?
The InChIKey is VVOWJSRTITVKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O/c1-6-5-10(4-3-9)8(11)7(6)2/h6-7H,4-5H2,1-2H3.
What are the key properties of 2-(3,4-dimethyl-2-oxopyrrolidin-1-yl)acetonitrile?
2-(3,4-dimethyl-2-oxopyrrolidin-1-yl)acetonitrile has a molecular weight of 152.20 g/mol, XLogP of 0.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethyl-2-oxopyrrolidin-1-yl)acetonitrile is sourced from PubChem (CID 87596541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).