1-(3,3-dimethylbutanoyl)cyclopropane-1-carbonitrile

C10H15NO — CID 169042054

IUPAC1-(3,3-dimethylbutanoyl)cyclopropane-1-carbonitrile
SMILESCC(C)(C)CC(=O)C1(C#N)CC1
InChIInChI=1S/C10H15NO/c1-9(2,3)6-8(12)10(7-11)4-5-10/h4-6H2,1-3H3
InChIKeyDHFCZCZDUSXPTJ-UHFFFAOYSA-N
MW165.24 g/mol
LogP2.30
Rot. Bonds2

About 1-(3,3-dimethylbutanoyl)cyclopropane-1-carbonitrile

1-(3,3-dimethylbutanoyl)cyclopropane-1-carbonitrile (PubChem CID 169042054) has the molecular formula C10H15NO and a molecular weight of 165.24 g/mol. Its IUPAC name is 1-(3,3-dimethylbutanoyl)cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-(3,3-dimethylbutanoyl)cyclopropane-1-carbonitrile
PubChem CID169042054
Molecular FormulaC10H15NO
Molecular Weight165.24 g/mol
Exact Mass165.12
IUPAC Name1-(3,3-dimethylbutanoyl)cyclopropane-1-carbonitrile
SMILESCC(C)(C)CC(=O)C1(C#N)CC1
InChIInChI=1S/C10H15NO/c1-9(2,3)6-8(12)10(7-11)4-5-10/h4-6H2,1-3H3
InChIKeyDHFCZCZDUSXPTJ-UHFFFAOYSA-N
XLogP2.30
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-methylbutanoyl)cyclopropane-1-carbonitrile
CID 116920785
1-(2-methoxyacetyl)cyclopropane-1-carbonitrile
CID 25220869
1-cyano-N-(2,2-dimethylpropyl)cyclopropane-1-carboxamide
CID 59860392
1-(1-hydroxycyclopropyl)-3,3-dimethylbutan-1-one
CID 158487254
1-cyano-N-(2,2,3,3-tetramethylbutyl)cyclopropane-1-carboxamide
CID 115181768
N-(1-cyanocyclopentyl)-3,3-dimethylbutanamide
CID 55029199
N-(1-cyanocyclooctyl)-3,3-dimethylbutanamide
CID 54904649
1-cyanocyclopropane-1-carboxylic acid;hydrochloride
CID 67848921
1-(2-methylpropanoyl)cyclopropane-1-carbonitrile
CID 67478341
1-cyano-N-[2-(dimethylamino)-2-methylpropyl]cyclopropane-1-carboxamide
CID 80598633
1-cyano-N-[(2S)-3,3-dimethylbutan-2-yl]cyclopropane-1-carboxamide
CID 166567883
1-cyano-N-(1-hydroxy-4,4-dimethylpentan-3-yl)cyclopropane-1-carboxamide
CID 106350128

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutanoyl)cyclopropane-1-carbonitrile?
The IUPAC name of 1-(3,3-dimethylbutanoyl)cyclopropane-1-carbonitrile (CID 169042054) is 1-(3,3-dimethylbutanoyl)cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-(3,3-dimethylbutanoyl)cyclopropane-1-carbonitrile?
The canonical SMILES for 1-(3,3-dimethylbutanoyl)cyclopropane-1-carbonitrile is CC(C)(C)CC(=O)C1(C#N)CC1.
What is the InChIKey of 1-(3,3-dimethylbutanoyl)cyclopropane-1-carbonitrile?
The InChIKey is DHFCZCZDUSXPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO/c1-9(2,3)6-8(12)10(7-11)4-5-10/h4-6H2,1-3H3.
What are the key properties of 1-(3,3-dimethylbutanoyl)cyclopropane-1-carbonitrile?
1-(3,3-dimethylbutanoyl)cyclopropane-1-carbonitrile has a molecular weight of 165.24 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutanoyl)cyclopropane-1-carbonitrile is sourced from PubChem (CID 169042054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).