3,6-dihydro-2H-azulen-1-one

C10H10O — CID 130027336

IUPAC3,6-dihydro-2H-azulen-1-one
SMILESO=C1CCC2=C1C=CCC=C2
InChIInChI=1S/C10H10O/c11-10-7-6-8-4-2-1-3-5-9(8)10/h2-5H,1,6-7H2
InChIKeyRGIWIRBRKUTBDV-UHFFFAOYSA-N
MW146.19 g/mol
LogP2.16
Rot. Bonds

About 3,6-dihydro-2H-azulen-1-one

3,6-dihydro-2H-azulen-1-one (PubChem CID 130027336) has the molecular formula C10H10O and a molecular weight of 146.19 g/mol. Its IUPAC name is 3,6-dihydro-2H-azulen-1-one.

Molecular Properties

Compound Name3,6-dihydro-2H-azulen-1-one
PubChem CID130027336
Molecular FormulaC10H10O
Molecular Weight146.19 g/mol
Exact Mass146.07
IUPAC Name3,6-dihydro-2H-azulen-1-one
SMILESO=C1CCC2=C1C=CCC=C2
InChIInChI=1S/C10H10O/c11-10-7-6-8-4-2-1-3-5-9(8)10/h2-5H,1,6-7H2
InChIKeyRGIWIRBRKUTBDV-UHFFFAOYSA-N
XLogP2.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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cyclohexa-2,5-dien-1-one;ethane
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6-(trifluoromethyl)-3,4-dihydro-2H-azulen-1-one
CID 119087688
1,6-dihydroazulene
CID 10898747
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Frequently Asked Questions

What is the IUPAC name of 3,6-dihydro-2H-azulen-1-one?
The IUPAC name of 3,6-dihydro-2H-azulen-1-one (CID 130027336) is 3,6-dihydro-2H-azulen-1-one.
What is the SMILES notation for 3,6-dihydro-2H-azulen-1-one?
The canonical SMILES for 3,6-dihydro-2H-azulen-1-one is O=C1CCC2=C1C=CCC=C2.
What is the InChIKey of 3,6-dihydro-2H-azulen-1-one?
The InChIKey is RGIWIRBRKUTBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O/c11-10-7-6-8-4-2-1-3-5-9(8)10/h2-5H,1,6-7H2.
What are the key properties of 3,6-dihydro-2H-azulen-1-one?
3,6-dihydro-2H-azulen-1-one has a molecular weight of 146.19 g/mol, XLogP of 2.16, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dihydro-2H-azulen-1-one is sourced from PubChem (CID 130027336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).