3-(3-oxopropyl)azulene-1-carbonitrile

C14H11NO — CID 14545190

IUPAC3-(3-oxopropyl)azulene-1-carbonitrile
SMILESN#Cc1cc(CCC=O)c2cccccc1-2
InChIInChI=1S/C14H11NO/c15-10-12-9-11(5-4-8-16)13-6-2-1-3-7-14(12)13/h1-3,6-9H,4-5H2
InChIKeyDXFYDSXGYXXTII-UHFFFAOYSA-N
MW209.25 g/mol
LogP2.79
Rot. Bonds3

About 3-(3-oxopropyl)azulene-1-carbonitrile

3-(3-oxopropyl)azulene-1-carbonitrile (PubChem CID 14545190) has the molecular formula C14H11NO and a molecular weight of 209.25 g/mol. Its IUPAC name is 3-(3-oxopropyl)azulene-1-carbonitrile.

Molecular Properties

Compound Name3-(3-oxopropyl)azulene-1-carbonitrile
PubChem CID14545190
Molecular FormulaC14H11NO
Molecular Weight209.25 g/mol
Exact Mass209.08
IUPAC Name3-(3-oxopropyl)azulene-1-carbonitrile
SMILESN#Cc1cc(CCC=O)c2cccccc1-2
InChIInChI=1S/C14H11NO/c15-10-12-9-11(5-4-8-16)13-6-2-1-3-7-14(12)13/h1-3,6-9H,4-5H2
InChIKeyDXFYDSXGYXXTII-UHFFFAOYSA-N
XLogP2.79
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-oxopropyl)azulene-1-carbonitrile?
The IUPAC name of 3-(3-oxopropyl)azulene-1-carbonitrile (CID 14545190) is 3-(3-oxopropyl)azulene-1-carbonitrile.
What is the SMILES notation for 3-(3-oxopropyl)azulene-1-carbonitrile?
The canonical SMILES for 3-(3-oxopropyl)azulene-1-carbonitrile is N#Cc1cc(CCC=O)c2cccccc1-2.
What is the InChIKey of 3-(3-oxopropyl)azulene-1-carbonitrile?
The InChIKey is DXFYDSXGYXXTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO/c15-10-12-9-11(5-4-8-16)13-6-2-1-3-7-14(12)13/h1-3,6-9H,4-5H2.
What are the key properties of 3-(3-oxopropyl)azulene-1-carbonitrile?
3-(3-oxopropyl)azulene-1-carbonitrile has a molecular weight of 209.25 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxopropyl)azulene-1-carbonitrile is sourced from PubChem (CID 14545190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).