1-acetyl-4-methylpyrrolidine-3-carbonitrile

C8H12N2O — CID 155356325

IUPAC1-acetyl-4-methylpyrrolidine-3-carbonitrile
SMILESCC(=O)N1CC(C)C(C#N)C1
InChIInChI=1S/C8H12N2O/c1-6-4-10(7(2)11)5-8(6)3-9/h6,8H,4-5H2,1-2H3
InChIKeyAWHZWNPYYJZJIS-UHFFFAOYSA-N
MW152.20 g/mol
LogP0.62
Rot. Bonds

About 1-acetyl-4-methylpyrrolidine-3-carbonitrile

1-acetyl-4-methylpyrrolidine-3-carbonitrile (PubChem CID 155356325) has the molecular formula C8H12N2O and a molecular weight of 152.20 g/mol. Its IUPAC name is 1-acetyl-4-methylpyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name1-acetyl-4-methylpyrrolidine-3-carbonitrile
PubChem CID155356325
Molecular FormulaC8H12N2O
Molecular Weight152.20 g/mol
Exact Mass152.09
IUPAC Name1-acetyl-4-methylpyrrolidine-3-carbonitrile
SMILESCC(=O)N1CC(C)C(C#N)C1
InChIInChI=1S/C8H12N2O/c1-6-4-10(7(2)11)5-8(6)3-9/h6,8H,4-5H2,1-2H3
InChIKeyAWHZWNPYYJZJIS-UHFFFAOYSA-N
XLogP0.62
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
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

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-4-methylpyrrolidine-3-carbonitrile?
The IUPAC name of 1-acetyl-4-methylpyrrolidine-3-carbonitrile (CID 155356325) is 1-acetyl-4-methylpyrrolidine-3-carbonitrile.
What is the SMILES notation for 1-acetyl-4-methylpyrrolidine-3-carbonitrile?
The canonical SMILES for 1-acetyl-4-methylpyrrolidine-3-carbonitrile is CC(=O)N1CC(C)C(C#N)C1.
What is the InChIKey of 1-acetyl-4-methylpyrrolidine-3-carbonitrile?
The InChIKey is AWHZWNPYYJZJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O/c1-6-4-10(7(2)11)5-8(6)3-9/h6,8H,4-5H2,1-2H3.
What are the key properties of 1-acetyl-4-methylpyrrolidine-3-carbonitrile?
1-acetyl-4-methylpyrrolidine-3-carbonitrile has a molecular weight of 152.20 g/mol, XLogP of 0.62, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-4-methylpyrrolidine-3-carbonitrile is sourced from PubChem (CID 155356325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).