1H-benzo[f][2]benzofuran-3-one;hydrochloride

C12H9ClO2 — CID 171059423

IUPAC1H-benzo[f][2]benzofuran-3-one;hydrochloride
SMILESCl.O=C1OCc2cc3ccccc3cc21
InChIInChI=1S/C12H8O2.ClH/c13-12-11-6-9-4-2-1-3-8(9)5-10(11)7-14-12;/h1-6H,7H2;1H
InChIKeyYOPNJUFLVBSARO-UHFFFAOYSA-N
MW220.66 g/mol
LogP2.93
Rot. Bonds

About 1H-benzo[f][2]benzofuran-3-one;hydrochloride

1H-benzo[f][2]benzofuran-3-one;hydrochloride (PubChem CID 171059423) has the molecular formula C12H9ClO2 and a molecular weight of 220.66 g/mol. Its IUPAC name is 1H-benzo[f][2]benzofuran-3-one;hydrochloride.

Molecular Properties

Compound Name1H-benzo[f][2]benzofuran-3-one;hydrochloride
PubChem CID171059423
Molecular FormulaC12H9ClO2
Molecular Weight220.66 g/mol
Exact Mass220.03
IUPAC Name1H-benzo[f][2]benzofuran-3-one;hydrochloride
SMILESCl.O=C1OCc2cc3ccccc3cc21
InChIInChI=1S/C12H8O2.ClH/c13-12-11-6-9-4-2-1-3-8(9)5-10(11)7-14-12;/h1-6H,7H2;1H
InChIKeyYOPNJUFLVBSARO-UHFFFAOYSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.66
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1H-benzo[f][2]benzofuran-3-one;hydrochloride?
The IUPAC name of 1H-benzo[f][2]benzofuran-3-one;hydrochloride (CID 171059423) is 1H-benzo[f][2]benzofuran-3-one;hydrochloride.
What is the SMILES notation for 1H-benzo[f][2]benzofuran-3-one;hydrochloride?
The canonical SMILES for 1H-benzo[f][2]benzofuran-3-one;hydrochloride is Cl.O=C1OCc2cc3ccccc3cc21.
What is the InChIKey of 1H-benzo[f][2]benzofuran-3-one;hydrochloride?
The InChIKey is YOPNJUFLVBSARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O2.ClH/c13-12-11-6-9-4-2-1-3-8(9)5-10(11)7-14-12;/h1-6H,7H2;1H.
What are the key properties of 1H-benzo[f][2]benzofuran-3-one;hydrochloride?
1H-benzo[f][2]benzofuran-3-one;hydrochloride has a molecular weight of 220.66 g/mol, XLogP of 2.93, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzo[f][2]benzofuran-3-one;hydrochloride is sourced from PubChem (CID 171059423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).