2-phenylazulene-1-carbaldehyde

C17H12O — CID 102378835

IUPAC2-phenylazulene-1-carbaldehyde
SMILESO=Cc1c2cccccc-2cc1-c1ccccc1
InChIInChI=1S/C17H12O/c18-12-17-15-10-6-2-5-9-14(15)11-16(17)13-7-3-1-4-8-13/h1-12H
InChIKeyJSXBCMLCRILVIT-UHFFFAOYSA-N
MW232.28 g/mol
LogP4.27
Rot. Bonds2

About 2-phenylazulene-1-carbaldehyde

2-phenylazulene-1-carbaldehyde (PubChem CID 102378835) has the molecular formula C17H12O and a molecular weight of 232.28 g/mol. Its IUPAC name is 2-phenylazulene-1-carbaldehyde.

Molecular Properties

Compound Name2-phenylazulene-1-carbaldehyde
PubChem CID102378835
Molecular FormulaC17H12O
Molecular Weight232.28 g/mol
Exact Mass232.09
IUPAC Name2-phenylazulene-1-carbaldehyde
SMILESO=Cc1c2cccccc-2cc1-c1ccccc1
InChIInChI=1S/C17H12O/c18-12-17-15-10-6-2-5-9-14(15)11-16(17)13-7-3-1-4-8-13/h1-12H
InChIKeyJSXBCMLCRILVIT-UHFFFAOYSA-N
XLogP4.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-phenylazulene-1-carbaldehyde?
The IUPAC name of 2-phenylazulene-1-carbaldehyde (CID 102378835) is 2-phenylazulene-1-carbaldehyde.
What is the SMILES notation for 2-phenylazulene-1-carbaldehyde?
The canonical SMILES for 2-phenylazulene-1-carbaldehyde is O=Cc1c2cccccc-2cc1-c1ccccc1.
What is the InChIKey of 2-phenylazulene-1-carbaldehyde?
The InChIKey is JSXBCMLCRILVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O/c18-12-17-15-10-6-2-5-9-14(15)11-16(17)13-7-3-1-4-8-13/h1-12H.
What are the key properties of 2-phenylazulene-1-carbaldehyde?
2-phenylazulene-1-carbaldehyde has a molecular weight of 232.28 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylazulene-1-carbaldehyde is sourced from PubChem (CID 102378835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).