1-(6,7-didehydro-5H-benzo[7]annulen-4-yl)ethanone

C13H10O — CID 144989374

IUPAC1-(6,7-didehydro-5H-benzo[7]annulen-4-yl)ethanone
SMILESCC(=O)c1cccc2c1CC#CC=C2
InChIInChI=1S/C13H10O/c1-10(14)12-9-5-7-11-6-3-2-4-8-13(11)12/h3,5-7,9H,8H2,1H3
InChIKeyHFHQLXHWFWMDNN-UHFFFAOYSA-N
MW182.22 g/mol
LogP2.46
Rot. Bonds1

About 1-(6,7-didehydro-5H-benzo[7]annulen-4-yl)ethanone

1-(6,7-didehydro-5H-benzo[7]annulen-4-yl)ethanone (PubChem CID 144989374) has the molecular formula C13H10O and a molecular weight of 182.22 g/mol. Its IUPAC name is 1-(6,7-didehydro-5H-benzo[7]annulen-4-yl)ethanone.

Molecular Properties

Compound Name1-(6,7-didehydro-5H-benzo[7]annulen-4-yl)ethanone
PubChem CID144989374
Molecular FormulaC13H10O
Molecular Weight182.22 g/mol
Exact Mass182.07
IUPAC Name1-(6,7-didehydro-5H-benzo[7]annulen-4-yl)ethanone
SMILESCC(=O)c1cccc2c1CC#CC=C2
InChIInChI=1S/C13H10O/c1-10(14)12-9-5-7-11-6-3-2-4-8-13(11)12/h3,5-7,9H,8H2,1H3
InChIKeyHFHQLXHWFWMDNN-UHFFFAOYSA-N
XLogP2.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6,7-didehydro-5H-benzo[7]annulen-4-yl)ethanone?
The IUPAC name of 1-(6,7-didehydro-5H-benzo[7]annulen-4-yl)ethanone (CID 144989374) is 1-(6,7-didehydro-5H-benzo[7]annulen-4-yl)ethanone.
What is the SMILES notation for 1-(6,7-didehydro-5H-benzo[7]annulen-4-yl)ethanone?
The canonical SMILES for 1-(6,7-didehydro-5H-benzo[7]annulen-4-yl)ethanone is CC(=O)c1cccc2c1CC#CC=C2.
What is the InChIKey of 1-(6,7-didehydro-5H-benzo[7]annulen-4-yl)ethanone?
The InChIKey is HFHQLXHWFWMDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O/c1-10(14)12-9-5-7-11-6-3-2-4-8-13(11)12/h3,5-7,9H,8H2,1H3.
What are the key properties of 1-(6,7-didehydro-5H-benzo[7]annulen-4-yl)ethanone?
1-(6,7-didehydro-5H-benzo[7]annulen-4-yl)ethanone has a molecular weight of 182.22 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-didehydro-5H-benzo[7]annulen-4-yl)ethanone is sourced from PubChem (CID 144989374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).