5-[(E)-3-oxobut-1-enyl]-3,4-dihydroisochromen-1-one

C13H12O3 — CID 53494395

IUPAC5-[(E)-3-oxobut-1-enyl]-3,4-dihydroisochromen-1-one
SMILESCC(=O)/C=C/c1cccc2c1CCOC2=O
InChIInChI=1S/C13H12O3/c1-9(14)5-6-10-3-2-4-12-11(10)7-8-16-13(12)15/h2-6H,7-8H2,1H3/b6-5+
InChIKeyRINHRISDQZMBAU-AATRIKPKSA-N
MW216.24 g/mol
LogP2.00
Rot. Bonds2

About 5-[(E)-3-oxobut-1-enyl]-3,4-dihydroisochromen-1-one

5-[(E)-3-oxobut-1-enyl]-3,4-dihydroisochromen-1-one (PubChem CID 53494395) has the molecular formula C13H12O3 and a molecular weight of 216.24 g/mol. Its IUPAC name is 5-[(E)-3-oxobut-1-enyl]-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name5-[(E)-3-oxobut-1-enyl]-3,4-dihydroisochromen-1-one
PubChem CID53494395
Molecular FormulaC13H12O3
Molecular Weight216.24 g/mol
Exact Mass216.08
IUPAC Name5-[(E)-3-oxobut-1-enyl]-3,4-dihydroisochromen-1-one
SMILESCC(=O)/C=C/c1cccc2c1CCOC2=O
InChIInChI=1S/C13H12O3/c1-9(14)5-6-10-3-2-4-12-11(10)7-8-16-13(12)15/h2-6H,7-8H2,1H3/b6-5+
InChIKeyRINHRISDQZMBAU-AATRIKPKSA-N
XLogP2.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-oxobut-1-enyl]-3,4-dihydroisochromen-1-one?
The IUPAC name of 5-[(E)-3-oxobut-1-enyl]-3,4-dihydroisochromen-1-one (CID 53494395) is 5-[(E)-3-oxobut-1-enyl]-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 5-[(E)-3-oxobut-1-enyl]-3,4-dihydroisochromen-1-one?
The canonical SMILES for 5-[(E)-3-oxobut-1-enyl]-3,4-dihydroisochromen-1-one is CC(=O)/C=C/c1cccc2c1CCOC2=O.
What is the InChIKey of 5-[(E)-3-oxobut-1-enyl]-3,4-dihydroisochromen-1-one?
The InChIKey is RINHRISDQZMBAU-AATRIKPKSA-N. The full InChI is InChI=1S/C13H12O3/c1-9(14)5-6-10-3-2-4-12-11(10)7-8-16-13(12)15/h2-6H,7-8H2,1H3/b6-5+.
What are the key properties of 5-[(E)-3-oxobut-1-enyl]-3,4-dihydroisochromen-1-one?
5-[(E)-3-oxobut-1-enyl]-3,4-dihydroisochromen-1-one has a molecular weight of 216.24 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-oxobut-1-enyl]-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 53494395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).