4a,9a-dihydrobenzo[7]annulen-5-ylidenemethanone

C12H10O — CID 91367068

IUPAC4a,9a-dihydrobenzo[7]annulen-5-ylidenemethanone
SMILESO=C=C1C=CC=CC2C=CC=CC12
InChIInChI=1S/C12H10O/c13-9-11-7-2-1-5-10-6-3-4-8-12(10)11/h1-8,10,12H
InChIKeyWCLLHSYYTSXODE-UHFFFAOYSA-N
MW170.21 g/mol
LogP2.23
Rot. Bonds

About 4a,9a-dihydrobenzo[7]annulen-5-ylidenemethanone

4a,9a-dihydrobenzo[7]annulen-5-ylidenemethanone (PubChem CID 91367068) has the molecular formula C12H10O and a molecular weight of 170.21 g/mol. Its IUPAC name is 4a,9a-dihydrobenzo[7]annulen-5-ylidenemethanone.

Molecular Properties

Compound Name4a,9a-dihydrobenzo[7]annulen-5-ylidenemethanone
PubChem CID91367068
Molecular FormulaC12H10O
Molecular Weight170.21 g/mol
Exact Mass170.07
IUPAC Name4a,9a-dihydrobenzo[7]annulen-5-ylidenemethanone
SMILESO=C=C1C=CC=CC2C=CC=CC12
InChIInChI=1S/C12H10O/c13-9-11-7-2-1-5-10-6-3-4-8-12(10)11/h1-8,10,12H
InChIKeyWCLLHSYYTSXODE-UHFFFAOYSA-N
XLogP2.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4a,9a-dihydrobenzo[7]annulen-5-ylidenemethanone?
The IUPAC name of 4a,9a-dihydrobenzo[7]annulen-5-ylidenemethanone (CID 91367068) is 4a,9a-dihydrobenzo[7]annulen-5-ylidenemethanone.
What is the SMILES notation for 4a,9a-dihydrobenzo[7]annulen-5-ylidenemethanone?
The canonical SMILES for 4a,9a-dihydrobenzo[7]annulen-5-ylidenemethanone is O=C=C1C=CC=CC2C=CC=CC12.
What is the InChIKey of 4a,9a-dihydrobenzo[7]annulen-5-ylidenemethanone?
The InChIKey is WCLLHSYYTSXODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O/c13-9-11-7-2-1-5-10-6-3-4-8-12(10)11/h1-8,10,12H.
What are the key properties of 4a,9a-dihydrobenzo[7]annulen-5-ylidenemethanone?
4a,9a-dihydrobenzo[7]annulen-5-ylidenemethanone has a molecular weight of 170.21 g/mol, XLogP of 2.23, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,9a-dihydrobenzo[7]annulen-5-ylidenemethanone is sourced from PubChem (CID 91367068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).