2-but-3-enyl-7-oxocycloheptane-1-carbonitrile

C12H17NO — CID 101264907

IUPAC2-but-3-enyl-7-oxocycloheptane-1-carbonitrile
SMILESC=CCCC1CCCCC(=O)C1C#N
InChIInChI=1S/C12H17NO/c1-2-3-6-10-7-4-5-8-12(14)11(10)9-13/h2,10-11H,1,3-8H2
InChIKeyKPGPWJNWTQQHLV-UHFFFAOYSA-N
MW191.27 g/mol
LogP2.85
Rot. Bonds3

About 2-but-3-enyl-7-oxocycloheptane-1-carbonitrile

2-but-3-enyl-7-oxocycloheptane-1-carbonitrile (PubChem CID 101264907) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 2-but-3-enyl-7-oxocycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-but-3-enyl-7-oxocycloheptane-1-carbonitrile
PubChem CID101264907
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name2-but-3-enyl-7-oxocycloheptane-1-carbonitrile
SMILESC=CCCC1CCCCC(=O)C1C#N
InChIInChI=1S/C12H17NO/c1-2-3-6-10-7-4-5-8-12(14)11(10)9-13/h2,10-11H,1,3-8H2
InChIKeyKPGPWJNWTQQHLV-UHFFFAOYSA-N
XLogP2.85
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-but-3-enyl-7-oxocycloheptane-1-carbonitrile 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

2-oxo-7-pent-4-enylcycloheptane-1-carbonitrile
CID 72661962
(2S)-2-(1,1-dideuterioprop-2-enyl)cyclohexan-1-one
CID 10374540
2-hept-6-enylcyclopentan-1-one
CID 107007757
N-but-3-enyl-2-(2-oxocyclohexyl)acetamide
CID 12060211
methane;(7R)-7-pent-4-enylazepan-2-one;(7S)-7-pent-4-enylazepan-2-one
CID 158173582
2-ethenylcyclodecan-1-one
CID 12935863
4-but-3-enyl-3-methylcyclohexan-1-one
CID 12571440
(3S)-3-ethyl-2-prop-2-enylcyclohexan-1-one
CID 91162357
4-but-3-enylcyclohexan-1-one
CID 130029411
1-(2-but-3-enylcyclopentyl)-N-methylmethanamine
CID 81034275
3-[(1S)-2-oxocyclohexyl]propanenitrile
CID 7000093
(2-pent-4-enylcyclohexyl)methanamine
CID 81010677

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enyl-7-oxocycloheptane-1-carbonitrile?
The IUPAC name of 2-but-3-enyl-7-oxocycloheptane-1-carbonitrile (CID 101264907) is 2-but-3-enyl-7-oxocycloheptane-1-carbonitrile.
What is the SMILES notation for 2-but-3-enyl-7-oxocycloheptane-1-carbonitrile?
The canonical SMILES for 2-but-3-enyl-7-oxocycloheptane-1-carbonitrile is C=CCCC1CCCCC(=O)C1C#N.
What is the InChIKey of 2-but-3-enyl-7-oxocycloheptane-1-carbonitrile?
The InChIKey is KPGPWJNWTQQHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-2-3-6-10-7-4-5-8-12(14)11(10)9-13/h2,10-11H,1,3-8H2.
What are the key properties of 2-but-3-enyl-7-oxocycloheptane-1-carbonitrile?
2-but-3-enyl-7-oxocycloheptane-1-carbonitrile has a molecular weight of 191.27 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enyl-7-oxocycloheptane-1-carbonitrile is sourced from PubChem (CID 101264907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).