5-propyl-3H-2-benzofuran-1-one

C11H12O2 — CID 123428472

IUPAC5-propyl-3H-2-benzofuran-1-one
SMILESCCCc1ccc2c(c1)COC2=O
InChIInChI=1S/C11H12O2/c1-2-3-8-4-5-10-9(6-8)7-13-11(10)12/h4-6H,2-3,7H2,1H3
InChIKeyNWLSGWYHPWWYQX-UHFFFAOYSA-N
MW176.22 g/mol
LogP2.31
Rot. Bonds2

About 5-propyl-3H-2-benzofuran-1-one

5-propyl-3H-2-benzofuran-1-one (PubChem CID 123428472) has the molecular formula C11H12O2 and a molecular weight of 176.22 g/mol. Its IUPAC name is 5-propyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-propyl-3H-2-benzofuran-1-one
PubChem CID123428472
Molecular FormulaC11H12O2
Molecular Weight176.22 g/mol
Exact Mass176.08
IUPAC Name5-propyl-3H-2-benzofuran-1-one
SMILESCCCc1ccc2c(c1)COC2=O
InChIInChI=1S/C11H12O2/c1-2-3-8-4-5-10-9(6-8)7-13-11(10)12/h4-6H,2-3,7H2,1H3
InChIKeyNWLSGWYHPWWYQX-UHFFFAOYSA-N
XLogP2.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-propyl-3H-2-benzofuran-1-one?
The IUPAC name of 5-propyl-3H-2-benzofuran-1-one (CID 123428472) is 5-propyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-propyl-3H-2-benzofuran-1-one?
The canonical SMILES for 5-propyl-3H-2-benzofuran-1-one is CCCc1ccc2c(c1)COC2=O.
What is the InChIKey of 5-propyl-3H-2-benzofuran-1-one?
The InChIKey is NWLSGWYHPWWYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c1-2-3-8-4-5-10-9(6-8)7-13-11(10)12/h4-6H,2-3,7H2,1H3.
What are the key properties of 5-propyl-3H-2-benzofuran-1-one?
5-propyl-3H-2-benzofuran-1-one has a molecular weight of 176.22 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 123428472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).