2-(cyclopropanecarbonyl)-3-methylhex-2-enenitrile

C11H15NO — CID 123291315

IUPAC2-(cyclopropanecarbonyl)-3-methylhex-2-enenitrile
SMILESCCCC(C)=C(C#N)C(=O)C1CC1
InChIInChI=1S/C11H15NO/c1-3-4-8(2)10(7-12)11(13)9-5-6-9/h9H,3-6H2,1-2H3
InChIKeyRCMXCFLAAMGHES-UHFFFAOYSA-N
MW177.25 g/mol
LogP2.61
Rot. Bonds4

About 2-(cyclopropanecarbonyl)-3-methylhex-2-enenitrile

2-(cyclopropanecarbonyl)-3-methylhex-2-enenitrile (PubChem CID 123291315) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is 2-(cyclopropanecarbonyl)-3-methylhex-2-enenitrile.

Molecular Properties

Compound Name2-(cyclopropanecarbonyl)-3-methylhex-2-enenitrile
PubChem CID123291315
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name2-(cyclopropanecarbonyl)-3-methylhex-2-enenitrile
SMILESCCCC(C)=C(C#N)C(=O)C1CC1
InChIInChI=1S/C11H15NO/c1-3-4-8(2)10(7-12)11(13)9-5-6-9/h9H,3-6H2,1-2H3
InChIKeyRCMXCFLAAMGHES-UHFFFAOYSA-N
XLogP2.61
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(cyclopropanecarbonyl)-3-methylhex-2-enenitrile 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

ethyl 2-cyano-3,3-dicyclopropylprop-2-enoate
CID 21305
(E)-2-cyano-3-ethylhex-2-enoic acid
CID 130430300
1-(4-butanoylcyclohexyl)butan-1-one
CID 21294983
1-cyclopropylbutane-1,2,3-trione
CID 57279624
3,5-dimethylocta-2,4-dien-4-ylcyclopropane
CID 123400158
(E)-4,5-dimethyloct-4-ene
CID 12714364
ethyl (E)-2-cyano-3-methylpent-2-enoate
CID 3034577
(2Z)-2-[chloro-(dideuterioamino)methylidene]-3-oxopentanenitrile
CID 134987901
gadolinium;hexane-2,3-dione
CID 87787502
1-(4-hydroxycyclohexyl)butan-1-one
CID 116920125
ethyl (E)-2-cyano-4-cyclopentyl-3-methylbut-2-enoate
CID 95004581
ethyl (E)-2-cyano-3-cyclohexylpent-2-enoate
CID 21153318

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropanecarbonyl)-3-methylhex-2-enenitrile?
The IUPAC name of 2-(cyclopropanecarbonyl)-3-methylhex-2-enenitrile (CID 123291315) is 2-(cyclopropanecarbonyl)-3-methylhex-2-enenitrile.
What is the SMILES notation for 2-(cyclopropanecarbonyl)-3-methylhex-2-enenitrile?
The canonical SMILES for 2-(cyclopropanecarbonyl)-3-methylhex-2-enenitrile is CCCC(C)=C(C#N)C(=O)C1CC1.
What is the InChIKey of 2-(cyclopropanecarbonyl)-3-methylhex-2-enenitrile?
The InChIKey is RCMXCFLAAMGHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO/c1-3-4-8(2)10(7-12)11(13)9-5-6-9/h9H,3-6H2,1-2H3.
What are the key properties of 2-(cyclopropanecarbonyl)-3-methylhex-2-enenitrile?
2-(cyclopropanecarbonyl)-3-methylhex-2-enenitrile has a molecular weight of 177.25 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropanecarbonyl)-3-methylhex-2-enenitrile is sourced from PubChem (CID 123291315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).