1-azulen-1-ylethanone

C12H10O — CID 11182880

IUPAC1-azulen-1-ylethanone
SMILESCC(=O)c1ccc2cccccc1-2
InChIInChI=1S/C12H10O/c1-9(13)11-8-7-10-5-3-2-4-6-12(10)11/h2-8H,1H3
InChIKeyZHXBSSXNKXXLOK-UHFFFAOYSA-N
MW170.21 g/mol
LogP2.99
Rot. Bonds1

About 1-azulen-1-ylethanone

1-azulen-1-ylethanone (PubChem CID 11182880) has the molecular formula C12H10O and a molecular weight of 170.21 g/mol. Its IUPAC name is 1-azulen-1-ylethanone.

Molecular Properties

Compound Name1-azulen-1-ylethanone
PubChem CID11182880
Molecular FormulaC12H10O
Molecular Weight170.21 g/mol
Exact Mass170.07
IUPAC Name1-azulen-1-ylethanone
SMILESCC(=O)c1ccc2cccccc1-2
InChIInChI=1S/C12H10O/c1-9(13)11-8-7-10-5-3-2-4-6-12(10)11/h2-8H,1H3
InChIKeyZHXBSSXNKXXLOK-UHFFFAOYSA-N
XLogP2.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-azulen-1-ylethanone?
The IUPAC name of 1-azulen-1-ylethanone (CID 11182880) is 1-azulen-1-ylethanone.
What is the SMILES notation for 1-azulen-1-ylethanone?
The canonical SMILES for 1-azulen-1-ylethanone is CC(=O)c1ccc2cccccc1-2.
What is the InChIKey of 1-azulen-1-ylethanone?
The InChIKey is ZHXBSSXNKXXLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O/c1-9(13)11-8-7-10-5-3-2-4-6-12(10)11/h2-8H,1H3.
What are the key properties of 1-azulen-1-ylethanone?
1-azulen-1-ylethanone has a molecular weight of 170.21 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azulen-1-ylethanone is sourced from PubChem (CID 11182880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).