1,3a-dihydroinden-4-one

C9H8O — CID 102087814

IUPAC1,3a-dihydroinden-4-one
SMILESO=C1C=CC=C2CC=CC12
InChIInChI=1S/C9H8O/c10-9-6-2-4-7-3-1-5-8(7)9/h1-2,4-6,8H,3H2
InChIKeyFATPTHPTBZFPMG-UHFFFAOYSA-N
MW132.16 g/mol
LogP1.63
Rot. Bonds

About 1,3a-dihydroinden-4-one

1,3a-dihydroinden-4-one (PubChem CID 102087814) has the molecular formula C9H8O and a molecular weight of 132.16 g/mol. Its IUPAC name is 1,3a-dihydroinden-4-one.

Molecular Properties

Compound Name1,3a-dihydroinden-4-one
PubChem CID102087814
Molecular FormulaC9H8O
Molecular Weight132.16 g/mol
Exact Mass132.06
IUPAC Name1,3a-dihydroinden-4-one
SMILESO=C1C=CC=C2CC=CC12
InChIInChI=1S/C9H8O/c10-9-6-2-4-7-3-1-5-8(7)9/h1-2,4-6,8H,3H2
InChIKeyFATPTHPTBZFPMG-UHFFFAOYSA-N
XLogP1.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.16
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 15169443
5-hydroxycyclohex-3-en-1-one
CID 54115157
5,6-diiodocyclohexa-2,4-dien-1-one
CID 69235281
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CID 88711477
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CID 163850420
6-amino-5-hydroxycyclohexa-2,4-dien-1-one
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CID 141363808

Frequently Asked Questions

What is the IUPAC name of 1,3a-dihydroinden-4-one?
The IUPAC name of 1,3a-dihydroinden-4-one (CID 102087814) is 1,3a-dihydroinden-4-one.
What is the SMILES notation for 1,3a-dihydroinden-4-one?
The canonical SMILES for 1,3a-dihydroinden-4-one is O=C1C=CC=C2CC=CC12.
What is the InChIKey of 1,3a-dihydroinden-4-one?
The InChIKey is FATPTHPTBZFPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O/c10-9-6-2-4-7-3-1-5-8(7)9/h1-2,4-6,8H,3H2.
What are the key properties of 1,3a-dihydroinden-4-one?
1,3a-dihydroinden-4-one has a molecular weight of 132.16 g/mol, XLogP of 1.63, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3a-dihydroinden-4-one is sourced from PubChem (CID 102087814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).