6-formyloctanenitrile

C9H15NO — CID 20570606

IUPAC6-formyloctanenitrile
SMILESCCC(C=O)CCCCC#N
InChIInChI=1S/C9H15NO/c1-2-9(8-11)6-4-3-5-7-10/h8-9H,2-6H2,1H3
InChIKeyHBEZBTVVFZCJOA-UHFFFAOYSA-N
MW153.22 g/mol
LogP2.30
Rot. Bonds6

About 6-formyloctanenitrile

6-formyloctanenitrile (PubChem CID 20570606) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is 6-formyloctanenitrile.

Molecular Properties

Compound Name6-formyloctanenitrile
PubChem CID20570606
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name6-formyloctanenitrile
SMILESCCC(C=O)CCCCC#N
InChIInChI=1S/C9H15NO/c1-2-9(8-11)6-4-3-5-7-10/h8-9H,2-6H2,1H3
InChIKeyHBEZBTVVFZCJOA-UHFFFAOYSA-N
XLogP2.30
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 52.30
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'}

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Frequently Asked Questions

What is the IUPAC name of 6-formyloctanenitrile?
The IUPAC name of 6-formyloctanenitrile (CID 20570606) is 6-formyloctanenitrile.
What is the SMILES notation for 6-formyloctanenitrile?
The canonical SMILES for 6-formyloctanenitrile is CCC(C=O)CCCCC#N.
What is the InChIKey of 6-formyloctanenitrile?
The InChIKey is HBEZBTVVFZCJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO/c1-2-9(8-11)6-4-3-5-7-10/h8-9H,2-6H2,1H3.
What are the key properties of 6-formyloctanenitrile?
6-formyloctanenitrile has a molecular weight of 153.22 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-formyloctanenitrile is sourced from PubChem (CID 20570606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).