3-propylidene-1-benzofuran-2-one

C11H10O2 — CID 141094787

IUPAC3-propylidene-1-benzofuran-2-one
SMILESCCC=C1C(=O)Oc2ccccc21
InChIInChI=1S/C11H10O2/c1-2-5-9-8-6-3-4-7-10(8)13-11(9)12/h3-7H,2H2,1H3
InChIKeyDCQLDRXFJQGPNB-UHFFFAOYSA-N
MW174.20 g/mol
LogP2.40
Rot. Bonds1

About 3-propylidene-1-benzofuran-2-one

3-propylidene-1-benzofuran-2-one (PubChem CID 141094787) has the molecular formula C11H10O2 and a molecular weight of 174.20 g/mol. Its IUPAC name is 3-propylidene-1-benzofuran-2-one.

Molecular Properties

Compound Name3-propylidene-1-benzofuran-2-one
PubChem CID141094787
Molecular FormulaC11H10O2
Molecular Weight174.20 g/mol
Exact Mass174.07
IUPAC Name3-propylidene-1-benzofuran-2-one
SMILESCCC=C1C(=O)Oc2ccccc21
InChIInChI=1S/C11H10O2/c1-2-5-9-8-6-3-4-7-10(8)13-11(9)12/h3-7H,2H2,1H3
InChIKeyDCQLDRXFJQGPNB-UHFFFAOYSA-N
XLogP2.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-propylidene-1-benzofuran-2-one?
The IUPAC name of 3-propylidene-1-benzofuran-2-one (CID 141094787) is 3-propylidene-1-benzofuran-2-one.
What is the SMILES notation for 3-propylidene-1-benzofuran-2-one?
The canonical SMILES for 3-propylidene-1-benzofuran-2-one is CCC=C1C(=O)Oc2ccccc21.
What is the InChIKey of 3-propylidene-1-benzofuran-2-one?
The InChIKey is DCQLDRXFJQGPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O2/c1-2-5-9-8-6-3-4-7-10(8)13-11(9)12/h3-7H,2H2,1H3.
What are the key properties of 3-propylidene-1-benzofuran-2-one?
3-propylidene-1-benzofuran-2-one has a molecular weight of 174.20 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propylidene-1-benzofuran-2-one is sourced from PubChem (CID 141094787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).