7-oxo-2-propylidenehept-3-enenitrile

C10H13NO — CID 57013672

IUPAC7-oxo-2-propylidenehept-3-enenitrile
SMILESCCC=C(C#N)C=CCCC=O
InChIInChI=1S/C10H13NO/c1-2-6-10(9-11)7-4-3-5-8-12/h4,6-8H,2-3,5H2,1H3
InChIKeyFALZZNRJJSRPAW-UHFFFAOYSA-N
MW163.22 g/mol
LogP2.38
Rot. Bonds5

About 7-oxo-2-propylidenehept-3-enenitrile

7-oxo-2-propylidenehept-3-enenitrile (PubChem CID 57013672) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is 7-oxo-2-propylidenehept-3-enenitrile.

Molecular Properties

Compound Name7-oxo-2-propylidenehept-3-enenitrile
PubChem CID57013672
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name7-oxo-2-propylidenehept-3-enenitrile
SMILESCCC=C(C#N)C=CCCC=O
InChIInChI=1S/C10H13NO/c1-2-6-10(9-11)7-4-3-5-8-12/h4,6-8H,2-3,5H2,1H3
InChIKeyFALZZNRJJSRPAW-UHFFFAOYSA-N
XLogP2.38
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-oxo-2-propylidenehept-3-enenitrile?
The IUPAC name of 7-oxo-2-propylidenehept-3-enenitrile (CID 57013672) is 7-oxo-2-propylidenehept-3-enenitrile.
What is the SMILES notation for 7-oxo-2-propylidenehept-3-enenitrile?
The canonical SMILES for 7-oxo-2-propylidenehept-3-enenitrile is CCC=C(C#N)C=CCCC=O.
What is the InChIKey of 7-oxo-2-propylidenehept-3-enenitrile?
The InChIKey is FALZZNRJJSRPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO/c1-2-6-10(9-11)7-4-3-5-8-12/h4,6-8H,2-3,5H2,1H3.
What are the key properties of 7-oxo-2-propylidenehept-3-enenitrile?
7-oxo-2-propylidenehept-3-enenitrile has a molecular weight of 163.22 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxo-2-propylidenehept-3-enenitrile is sourced from PubChem (CID 57013672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).