2-[(1R,3S)-2,2-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclopropyl]acetonitrile

C11H15NO — CID 7463116

IUPAC2-[(1R,3S)-2,2-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclopropyl]acetonitrile
SMILESCC(=O)/C=C/[C@H]1[C@@H](CC#N)C1(C)C
InChIInChI=1S/C11H15NO/c1-8(13)4-5-9-10(6-7-12)11(9,2)3/h4-5,9-10H,6H2,1-3H3/b5-4+/t9-,10+/m0/s1
InChIKeyLFKPACAWRPPFRA-OCIBVNFRSA-N
MW177.25 g/mol
LogP2.32
Rot. Bonds3

About 2-[(1R,3S)-2,2-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclopropyl]acetonitrile

2-[(1R,3S)-2,2-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclopropyl]acetonitrile (PubChem CID 7463116) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is 2-[(1R,3S)-2,2-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[(1R,3S)-2,2-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclopropyl]acetonitrile
PubChem CID7463116
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name2-[(1R,3S)-2,2-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclopropyl]acetonitrile
SMILESCC(=O)/C=C/[C@H]1[C@@H](CC#N)C1(C)C
InChIInChI=1S/C11H15NO/c1-8(13)4-5-9-10(6-7-12)11(9,2)3/h4-5,9-10H,6H2,1-3H3/b5-4+/t9-,10+/m0/s1
InChIKeyLFKPACAWRPPFRA-OCIBVNFRSA-N
XLogP2.32
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(1R,3S)-2,2-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclopropyl]acetonitrile with MolForge

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Related Compounds

cis-(1R,3R)-2,2-dimethyl-3-(3-oxobut-1-enyl)cyclopropane-1-carboxylic acid
CID 57004186
2,2-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclopropane-1-carbonyl chloride
CID 88716019
2-[(1R,3S)-3-[(1R)-1-hydroxy-2-oxopropyl]-2,2-dimethylcyclopropyl]acetonitrile
CID 99639211
(E)-4-[(1R,3S,6R)-2,2,3,6-tetramethylcyclohexyl]but-3-en-2-one
CID 102395529
4-[(1S,3S,6R)-2,2,3,6-tetramethylcyclohexyl]but-3-en-2-one
CID 155254907
cis-propan-2-yl (1R,3R)-2,2-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclopropane-1-carboxylate
CID 86739227
3-(3-hexyl-2,2-dimethylcyclopropyl)prop-2-enoic acid
CID 175295803
1-[3-[(E)-2-methoxyethenyl]-2,2-dimethylcyclopropyl]propan-2-one
CID 23451681
2-[2,2-dimethyl-3-[(Z)-prop-1-enyl]cyclopropyl]acetic acid
CID 15965673
[(E)-2-[(1S,3S)-2,2-dimethyl-3-(2-oxopropyl)cyclopropyl]ethenyl] acetate
CID 11052913
4-[(1S)-2,2,6-trimethylcyclohexyl]but-3-en-2-one
CID 57031667
4-[(1R,4S,6R)-4-hydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one
CID 162955034

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S)-2,2-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[(1R,3S)-2,2-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclopropyl]acetonitrile (CID 7463116) is 2-[(1R,3S)-2,2-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[(1R,3S)-2,2-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[(1R,3S)-2,2-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclopropyl]acetonitrile is CC(=O)/C=C/[C@H]1[C@@H](CC#N)C1(C)C.
What is the InChIKey of 2-[(1R,3S)-2,2-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclopropyl]acetonitrile?
The InChIKey is LFKPACAWRPPFRA-OCIBVNFRSA-N. The full InChI is InChI=1S/C11H15NO/c1-8(13)4-5-9-10(6-7-12)11(9,2)3/h4-5,9-10H,6H2,1-3H3/b5-4+/t9-,10+/m0/s1.
What are the key properties of 2-[(1R,3S)-2,2-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclopropyl]acetonitrile?
2-[(1R,3S)-2,2-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclopropyl]acetonitrile has a molecular weight of 177.25 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S)-2,2-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 7463116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).