1-(3-methylbutanoyl)cyclopropane-1-carbonitrile

C9H13NO — CID 116920785

IUPAC1-(3-methylbutanoyl)cyclopropane-1-carbonitrile
SMILESCC(C)CC(=O)C1(C#N)CC1
InChIInChI=1S/C9H13NO/c1-7(2)5-8(11)9(6-10)3-4-9/h7H,3-5H2,1-2H3
InChIKeyQRNUZHYMTNYOHK-UHFFFAOYSA-N
MW151.21 g/mol
LogP1.91
Rot. Bonds3

About 1-(3-methylbutanoyl)cyclopropane-1-carbonitrile

1-(3-methylbutanoyl)cyclopropane-1-carbonitrile (PubChem CID 116920785) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 1-(3-methylbutanoyl)cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-(3-methylbutanoyl)cyclopropane-1-carbonitrile
PubChem CID116920785
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name1-(3-methylbutanoyl)cyclopropane-1-carbonitrile
SMILESCC(C)CC(=O)C1(C#N)CC1
InChIInChI=1S/C9H13NO/c1-7(2)5-8(11)9(6-10)3-4-9/h7H,3-5H2,1-2H3
InChIKeyQRNUZHYMTNYOHK-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

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Related Compounds

1-(2-methylpropanoyl)cyclopropane-1-carbonitrile
CID 67478341
1-(3,3-dimethylbutanoyl)cyclopropane-1-carbonitrile
CID 169042054
1-(2-methoxyacetyl)cyclopropane-1-carbonitrile
CID 25220869
1-cyano-N-(6-methylheptan-2-yl)cyclopropane-1-carboxamide
CID 80598370
1-cyano-N-(3-ethylpentan-2-yl)cyclopropane-1-carboxamide
CID 80591827
1-cyano-N-(2-hydroxyethyl)-N-propan-2-ylcyclopropane-1-carboxamide
CID 80599574
1-cyano-N-methyl-N-(3-methylbutan-2-yl)cyclopropane-1-carboxamide
CID 80599221
1-cyanocyclopropane-1-carboxylic acid;hydrochloride
CID 67848921
1-(1-fluorocyclobutyl)-3-methylbutan-1-one;1-(1-fluorocyclopropyl)-3-methylbutan-1-one
CID 158947241
3-methyl-1-[1-(3-methylbutyl)cyclopropyl]butan-1-one
CID 169289970
1-(1-bicyclo[2.2.2]octanyl)-3-methylbutan-1-one
CID 159589703
1-cyano-N-[(2S)-3,3-dimethylbutan-2-yl]cyclopropane-1-carboxamide
CID 166567883

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutanoyl)cyclopropane-1-carbonitrile?
The IUPAC name of 1-(3-methylbutanoyl)cyclopropane-1-carbonitrile (CID 116920785) is 1-(3-methylbutanoyl)cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-(3-methylbutanoyl)cyclopropane-1-carbonitrile?
The canonical SMILES for 1-(3-methylbutanoyl)cyclopropane-1-carbonitrile is CC(C)CC(=O)C1(C#N)CC1.
What is the InChIKey of 1-(3-methylbutanoyl)cyclopropane-1-carbonitrile?
The InChIKey is QRNUZHYMTNYOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c1-7(2)5-8(11)9(6-10)3-4-9/h7H,3-5H2,1-2H3.
What are the key properties of 1-(3-methylbutanoyl)cyclopropane-1-carbonitrile?
1-(3-methylbutanoyl)cyclopropane-1-carbonitrile 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 1-(3-methylbutanoyl)cyclopropane-1-carbonitrile is sourced from PubChem (CID 116920785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).