3-(6-formyl-1-bicyclo[2.2.1]hept-2-enyl)propanenitrile

C11H13NO — CID 19751085

IUPAC3-(6-formyl-1-bicyclo[2.2.1]hept-2-enyl)propanenitrile
SMILESN#CCCC12C=CC(CC1C=O)C2
InChIInChI=1S/C11H13NO/c12-5-1-3-11-4-2-9(7-11)6-10(11)8-13/h2,4,8-10H,1,3,6-7H2
InChIKeyQDECAQIUBBSGKI-UHFFFAOYSA-N
MW175.23 g/mol
LogP2.07
Rot. Bonds3

About 3-(6-formyl-1-bicyclo[2.2.1]hept-2-enyl)propanenitrile

3-(6-formyl-1-bicyclo[2.2.1]hept-2-enyl)propanenitrile (PubChem CID 19751085) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 3-(6-formyl-1-bicyclo[2.2.1]hept-2-enyl)propanenitrile.

Molecular Properties

Compound Name3-(6-formyl-1-bicyclo[2.2.1]hept-2-enyl)propanenitrile
PubChem CID19751085
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name3-(6-formyl-1-bicyclo[2.2.1]hept-2-enyl)propanenitrile
SMILESN#CCCC12C=CC(CC1C=O)C2
InChIInChI=1S/C11H13NO/c12-5-1-3-11-4-2-9(7-11)6-10(11)8-13/h2,4,8-10H,1,3,6-7H2
InChIKeyQDECAQIUBBSGKI-UHFFFAOYSA-N
XLogP2.07
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6-formyl-1-bicyclo[2.2.1]hept-2-enyl)propanenitrile?
The IUPAC name of 3-(6-formyl-1-bicyclo[2.2.1]hept-2-enyl)propanenitrile (CID 19751085) is 3-(6-formyl-1-bicyclo[2.2.1]hept-2-enyl)propanenitrile.
What is the SMILES notation for 3-(6-formyl-1-bicyclo[2.2.1]hept-2-enyl)propanenitrile?
The canonical SMILES for 3-(6-formyl-1-bicyclo[2.2.1]hept-2-enyl)propanenitrile is N#CCCC12C=CC(CC1C=O)C2.
What is the InChIKey of 3-(6-formyl-1-bicyclo[2.2.1]hept-2-enyl)propanenitrile?
The InChIKey is QDECAQIUBBSGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO/c12-5-1-3-11-4-2-9(7-11)6-10(11)8-13/h2,4,8-10H,1,3,6-7H2.
What are the key properties of 3-(6-formyl-1-bicyclo[2.2.1]hept-2-enyl)propanenitrile?
3-(6-formyl-1-bicyclo[2.2.1]hept-2-enyl)propanenitrile has a molecular weight of 175.23 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-formyl-1-bicyclo[2.2.1]hept-2-enyl)propanenitrile is sourced from PubChem (CID 19751085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).