N-cyanocyclooctanecarboxamide

C10H16N2O — CID 79194342

IUPACN-cyanocyclooctanecarboxamide
SMILESN#CNC(=O)C1CCCCCCC1
InChIInChI=1S/C10H16N2O/c11-8-12-10(13)9-6-4-2-1-3-5-7-9/h9H,1-7H2,(H,12,13)
InChIKeyXTJCIAFRZWWZAJ-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.94
Rot. Bonds1

About N-cyanocyclooctanecarboxamide

N-cyanocyclooctanecarboxamide (PubChem CID 79194342) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is N-cyanocyclooctanecarboxamide.

Molecular Properties

Compound NameN-cyanocyclooctanecarboxamide
PubChem CID79194342
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC NameN-cyanocyclooctanecarboxamide
SMILESN#CNC(=O)C1CCCCCCC1
InChIInChI=1S/C10H16N2O/c11-8-12-10(13)9-6-4-2-1-3-5-7-9/h9H,1-7H2,(H,12,13)
InChIKeyXTJCIAFRZWWZAJ-UHFFFAOYSA-N
XLogP1.94
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-cyanocyclooctanecarboxamide?
The IUPAC name of N-cyanocyclooctanecarboxamide (CID 79194342) is N-cyanocyclooctanecarboxamide.
What is the SMILES notation for N-cyanocyclooctanecarboxamide?
The canonical SMILES for N-cyanocyclooctanecarboxamide is N#CNC(=O)C1CCCCCCC1.
What is the InChIKey of N-cyanocyclooctanecarboxamide?
The InChIKey is XTJCIAFRZWWZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O/c11-8-12-10(13)9-6-4-2-1-3-5-7-9/h9H,1-7H2,(H,12,13).
What are the key properties of N-cyanocyclooctanecarboxamide?
N-cyanocyclooctanecarboxamide has a molecular weight of 180.25 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyanocyclooctanecarboxamide is sourced from PubChem (CID 79194342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).