2-(cyclopropylmethyl)-2-methyl-3-oxobutanenitrile

C9H13NO — CID 130514055

IUPAC2-(cyclopropylmethyl)-2-methyl-3-oxobutanenitrile
SMILESCC(=O)C(C)(C#N)CC1CC1
InChIInChI=1S/C9H13NO/c1-7(11)9(2,6-10)5-8-3-4-8/h8H,3-5H2,1-2H3
InChIKeyZZSHBXGFISTEGD-UHFFFAOYSA-N
MW151.21 g/mol
LogP1.91
Rot. Bonds3

About 2-(cyclopropylmethyl)-2-methyl-3-oxobutanenitrile

2-(cyclopropylmethyl)-2-methyl-3-oxobutanenitrile (PubChem CID 130514055) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-2-methyl-3-oxobutanenitrile.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-2-methyl-3-oxobutanenitrile
PubChem CID130514055
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name2-(cyclopropylmethyl)-2-methyl-3-oxobutanenitrile
SMILESCC(=O)C(C)(C#N)CC1CC1
InChIInChI=1S/C9H13NO/c1-7(11)9(2,6-10)5-8-3-4-8/h8H,3-5H2,1-2H3
InChIKeyZZSHBXGFISTEGD-UHFFFAOYSA-N
XLogP1.91
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(cyclopropylmethyl)-2-methyl-3-oxobutanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethyl-2-methyl-3-oxobutanenitrile
CID 65393177
ethyl 2-cyano-3-cyclopentyl-2-methylpropanoate
CID 114290116
2-(2-chloroethyl)-2-methyl-3-oxobutanenitrile
CID 83262352
2-acetyl-5-chloro-2-methylpentanenitrile
CID 83262143
2-acetyl-2-methyldecanenitrile
CID 65395667
(1-cyclopropyl-2-methylpropan-2-yl) acetate
CID 174859828
3-cyclopropyl-2-methyl-2-methylsulfanylpropanenitrile
CID 126634203
2-cyano-N-(1-cyclopropylbutan-2-yl)-2-methylbutanamide
CID 114291545
(2R)-2-cyano-N-(cycloheptylmethyl)-2-methylbutanamide
CID 164637874
2-cyano-2-methyl-3-methylsulfanylpropanoic acid
CID 86662610
1-cyclopropyl-2-methylpropan-2-ol;hydrochloride
CID 67125178
(3S)-4-cyclohexyl-3-methyl-3-(methylamino)butan-2-one
CID 155643549

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-2-methyl-3-oxobutanenitrile?
The IUPAC name of 2-(cyclopropylmethyl)-2-methyl-3-oxobutanenitrile (CID 130514055) is 2-(cyclopropylmethyl)-2-methyl-3-oxobutanenitrile.
What is the SMILES notation for 2-(cyclopropylmethyl)-2-methyl-3-oxobutanenitrile?
The canonical SMILES for 2-(cyclopropylmethyl)-2-methyl-3-oxobutanenitrile is CC(=O)C(C)(C#N)CC1CC1.
What is the InChIKey of 2-(cyclopropylmethyl)-2-methyl-3-oxobutanenitrile?
The InChIKey is ZZSHBXGFISTEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c1-7(11)9(2,6-10)5-8-3-4-8/h8H,3-5H2,1-2H3.
What are the key properties of 2-(cyclopropylmethyl)-2-methyl-3-oxobutanenitrile?
2-(cyclopropylmethyl)-2-methyl-3-oxobutanenitrile has a molecular weight of 151.21 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-2-methyl-3-oxobutanenitrile is sourced from PubChem (CID 130514055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).