2-oxo-7-pent-4-enylcycloheptane-1-carbonitrile

C13H19NO — CID 72661962

IUPAC2-oxo-7-pent-4-enylcycloheptane-1-carbonitrile
SMILESC=CCCCC1CCCCC(=O)C1C#N
InChIInChI=1S/C13H19NO/c1-2-3-4-7-11-8-5-6-9-13(15)12(11)10-14/h2,11-12H,1,3-9H2
InChIKeyNCQJYUXPGQOJGE-UHFFFAOYSA-N
MW205.30 g/mol
LogP3.24
Rot. Bonds4

About 2-oxo-7-pent-4-enylcycloheptane-1-carbonitrile

2-oxo-7-pent-4-enylcycloheptane-1-carbonitrile (PubChem CID 72661962) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 2-oxo-7-pent-4-enylcycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-oxo-7-pent-4-enylcycloheptane-1-carbonitrile
PubChem CID72661962
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name2-oxo-7-pent-4-enylcycloheptane-1-carbonitrile
SMILESC=CCCCC1CCCCC(=O)C1C#N
InChIInChI=1S/C13H19NO/c1-2-3-4-7-11-8-5-6-9-13(15)12(11)10-14/h2,11-12H,1,3-9H2
InChIKeyNCQJYUXPGQOJGE-UHFFFAOYSA-N
XLogP3.24
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-but-3-enyl-7-oxocycloheptane-1-carbonitrile
CID 101264907
(2-pent-4-enylcyclohexyl)methanamine
CID 81010677
2-pent-4-enylcyclohexan-1-ol
CID 59087603
methane;(7R)-7-pent-4-enylazepan-2-one;(7S)-7-pent-4-enylazepan-2-one
CID 158173582
2-hept-6-enylcyclopentan-1-one
CID 107007757
N-[(2-pent-4-enylcyclohexyl)methyl]propan-1-amine
CID 81027900
(2S)-2-(1,1-dideuterioprop-2-enyl)cyclohexan-1-one
CID 10374540
(2-hept-6-enylcyclohexyl)methanamine
CID 107010667
4-[(1R,2R)-2-methyl-3-oxocyclohexyl]butanal
CID 91704694
N-but-3-enyl-2-(2-oxocyclohexyl)acetamide
CID 12060211
2-hept-6-enylcyclohexane-1-carboxylic acid
CID 107010655
2-ethenylcyclodecan-1-one
CID 12935863

Frequently Asked Questions

What is the IUPAC name of 2-oxo-7-pent-4-enylcycloheptane-1-carbonitrile?
The IUPAC name of 2-oxo-7-pent-4-enylcycloheptane-1-carbonitrile (CID 72661962) is 2-oxo-7-pent-4-enylcycloheptane-1-carbonitrile.
What is the SMILES notation for 2-oxo-7-pent-4-enylcycloheptane-1-carbonitrile?
The canonical SMILES for 2-oxo-7-pent-4-enylcycloheptane-1-carbonitrile is C=CCCCC1CCCCC(=O)C1C#N.
What is the InChIKey of 2-oxo-7-pent-4-enylcycloheptane-1-carbonitrile?
The InChIKey is NCQJYUXPGQOJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO/c1-2-3-4-7-11-8-5-6-9-13(15)12(11)10-14/h2,11-12H,1,3-9H2.
What are the key properties of 2-oxo-7-pent-4-enylcycloheptane-1-carbonitrile?
2-oxo-7-pent-4-enylcycloheptane-1-carbonitrile has a molecular weight of 205.30 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-7-pent-4-enylcycloheptane-1-carbonitrile is sourced from PubChem (CID 72661962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).