2-formylazulene-1-carbonitrile

C12H7NO — CID 12674013

IUPAC2-formylazulene-1-carbonitrile
SMILESN#Cc1c(C=O)cc2cccccc1-2
InChIInChI=1S/C12H7NO/c13-7-12-10(8-14)6-9-4-2-1-3-5-11(9)12/h1-6,8H
InChIKeySWIZYLGXPLHYQS-UHFFFAOYSA-N
MW181.19 g/mol
LogP2.48
Rot. Bonds1

About 2-formylazulene-1-carbonitrile

2-formylazulene-1-carbonitrile (PubChem CID 12674013) has the molecular formula C12H7NO and a molecular weight of 181.19 g/mol. Its IUPAC name is 2-formylazulene-1-carbonitrile.

Molecular Properties

Compound Name2-formylazulene-1-carbonitrile
PubChem CID12674013
Molecular FormulaC12H7NO
Molecular Weight181.19 g/mol
Exact Mass181.05
IUPAC Name2-formylazulene-1-carbonitrile
SMILESN#Cc1c(C=O)cc2cccccc1-2
InChIInChI=1S/C12H7NO/c13-7-12-10(8-14)6-9-4-2-1-3-5-11(9)12/h1-6,8H
InChIKeySWIZYLGXPLHYQS-UHFFFAOYSA-N
XLogP2.48
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 52.48
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 2-formylazulene-1-carbonitrile?
The IUPAC name of 2-formylazulene-1-carbonitrile (CID 12674013) is 2-formylazulene-1-carbonitrile.
What is the SMILES notation for 2-formylazulene-1-carbonitrile?
The canonical SMILES for 2-formylazulene-1-carbonitrile is N#Cc1c(C=O)cc2cccccc1-2.
What is the InChIKey of 2-formylazulene-1-carbonitrile?
The InChIKey is SWIZYLGXPLHYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7NO/c13-7-12-10(8-14)6-9-4-2-1-3-5-11(9)12/h1-6,8H.
What are the key properties of 2-formylazulene-1-carbonitrile?
2-formylazulene-1-carbonitrile has a molecular weight of 181.19 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formylazulene-1-carbonitrile is sourced from PubChem (CID 12674013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).