N-cyanooctanamide

C9H16N2O — CID 14174696

IUPACN-cyanooctanamide
SMILESCCCCCCCC(=O)NC#N
InChIInChI=1S/C9H16N2O/c1-2-3-4-5-6-7-9(12)11-8-10/h2-7H2,1H3,(H,11,12)
InChIKeyYVIHXJATWKTJBI-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.94
Rot. Bonds6

About N-cyanooctanamide

N-cyanooctanamide (PubChem CID 14174696) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is N-cyanooctanamide.

Molecular Properties

Compound NameN-cyanooctanamide
PubChem CID14174696
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC NameN-cyanooctanamide
SMILESCCCCCCCC(=O)NC#N
InChIInChI=1S/C9H16N2O/c1-2-3-4-5-6-7-9(12)11-8-10/h2-7H2,1H3,(H,11,12)
InChIKeyYVIHXJATWKTJBI-UHFFFAOYSA-N
XLogP1.94
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyanooctanamide?
The IUPAC name of N-cyanooctanamide (CID 14174696) is N-cyanooctanamide.
What is the SMILES notation for N-cyanooctanamide?
The canonical SMILES for N-cyanooctanamide is CCCCCCCC(=O)NC#N.
What is the InChIKey of N-cyanooctanamide?
The InChIKey is YVIHXJATWKTJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-2-3-4-5-6-7-9(12)11-8-10/h2-7H2,1H3,(H,11,12).
What are the key properties of N-cyanooctanamide?
N-cyanooctanamide has a molecular weight of 168.24 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyanooctanamide is sourced from PubChem (CID 14174696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).