2-propanoyloctanedinitrile

C11H16N2O — CID 86072023

IUPAC2-propanoyloctanedinitrile
SMILESCCC(=O)C(C#N)CCCCCC#N
InChIInChI=1S/C11H16N2O/c1-2-11(14)10(9-13)7-5-3-4-6-8-12/h10H,2-7H2,1H3
InChIKeyFICDLTUKZLHHRY-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.58
Rot. Bonds7

About 2-propanoyloctanedinitrile

2-propanoyloctanedinitrile (PubChem CID 86072023) has the molecular formula C11H16N2O and a molecular weight of 192.26 g/mol. Its IUPAC name is 2-propanoyloctanedinitrile.

Molecular Properties

Compound Name2-propanoyloctanedinitrile
PubChem CID86072023
Molecular FormulaC11H16N2O
Molecular Weight192.26 g/mol
Exact Mass192.13
IUPAC Name2-propanoyloctanedinitrile
SMILESCCC(=O)C(C#N)CCCCCC#N
InChIInChI=1S/C11H16N2O/c1-2-11(14)10(9-13)7-5-3-4-6-8-12/h10H,2-7H2,1H3
InChIKeyFICDLTUKZLHHRY-UHFFFAOYSA-N
XLogP2.58
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-propanoyloctanedinitrile?
The IUPAC name of 2-propanoyloctanedinitrile (CID 86072023) is 2-propanoyloctanedinitrile.
What is the SMILES notation for 2-propanoyloctanedinitrile?
The canonical SMILES for 2-propanoyloctanedinitrile is CCC(=O)C(C#N)CCCCCC#N.
What is the InChIKey of 2-propanoyloctanedinitrile?
The InChIKey is FICDLTUKZLHHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O/c1-2-11(14)10(9-13)7-5-3-4-6-8-12/h10H,2-7H2,1H3.
What are the key properties of 2-propanoyloctanedinitrile?
2-propanoyloctanedinitrile has a molecular weight of 192.26 g/mol, XLogP of 2.58, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propanoyloctanedinitrile is sourced from PubChem (CID 86072023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).