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'}

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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).