1-benzofuran-3-one;ethane

C10H12O2 — CID 90876800

IUPAC1-benzofuran-3-one;ethane
SMILESCC.O=C1COc2ccccc21
InChIInChI=1S/C8H6O2.C2H6/c9-7-5-10-8-4-2-1-3-6(7)8;1-2/h1-4H,5H2;1-2H3
InChIKeyBEHXKFKOJWIRFD-UHFFFAOYSA-N
MW164.20 g/mol
LogP2.29
Rot. Bonds

About 1-benzofuran-3-one;ethane

1-benzofuran-3-one;ethane (PubChem CID 90876800) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is 1-benzofuran-3-one;ethane.

Molecular Properties

Compound Name1-benzofuran-3-one;ethane
PubChem CID90876800
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name1-benzofuran-3-one;ethane
SMILESCC.O=C1COc2ccccc21
InChIInChI=1S/C8H6O2.C2H6/c9-7-5-10-8-4-2-1-3-6(7)8;1-2/h1-4H,5H2;1-2H3
InChIKeyBEHXKFKOJWIRFD-UHFFFAOYSA-N
XLogP2.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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1-benzofuran-3-one;(2-chlorooxybenzoyl)oxycarbonyl 2-chlorooxybenzoate
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3H-2-benzofuran-1-one;ethane
CID 90991348
2-oxabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one
CID 72551303
6H-benzo[c]chromene;hydrobromide
CID 70547533
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CID 142100013
2,2-dimethyl-3H-chromen-4-one;ethane
CID 90690524
3-(2-methoxyethylimino)-1-benzoxepin-5-one
CID 56618223
5-benzyl-1-benzofuran-3-one
CID 62272990
6,11-dihydrobenzo[c][1,5]benzoxazocin-12-one
CID 11775838
6-methoxy-1-benzofuran-3-one
CID 585368
4H-cyclopenta[c]chromen-2-one
CID 141099340

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-3-one;ethane?
The IUPAC name of 1-benzofuran-3-one;ethane (CID 90876800) is 1-benzofuran-3-one;ethane.
What is the SMILES notation for 1-benzofuran-3-one;ethane?
The canonical SMILES for 1-benzofuran-3-one;ethane is CC.O=C1COc2ccccc21.
What is the InChIKey of 1-benzofuran-3-one;ethane?
The InChIKey is BEHXKFKOJWIRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O2.C2H6/c9-7-5-10-8-4-2-1-3-6(7)8;1-2/h1-4H,5H2;1-2H3.
What are the key properties of 1-benzofuran-3-one;ethane?
1-benzofuran-3-one;ethane has a molecular weight of 164.20 g/mol, XLogP of 2.29, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran-3-one;ethane is sourced from PubChem (CID 90876800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).