4-methylideneisochromene-1,3-dione

C10H6O3 — CID 134863782

IUPAC4-methylideneisochromene-1,3-dione
SMILESC=C1C(=O)OC(=O)c2ccccc21
InChIInChI=1S/C10H6O3/c1-6-7-4-2-3-5-8(7)10(12)13-9(6)11/h2-5H,1H2
InChIKeyJOIFRRKTLUDNAL-UHFFFAOYSA-N
MW174.15 g/mol
LogP1.40
Rot. Bonds

About 4-methylideneisochromene-1,3-dione

4-methylideneisochromene-1,3-dione (PubChem CID 134863782) has the molecular formula C10H6O3 and a molecular weight of 174.15 g/mol. Its IUPAC name is 4-methylideneisochromene-1,3-dione.

Molecular Properties

Compound Name4-methylideneisochromene-1,3-dione
PubChem CID134863782
Molecular FormulaC10H6O3
Molecular Weight174.15 g/mol
Exact Mass174.03
IUPAC Name4-methylideneisochromene-1,3-dione
SMILESC=C1C(=O)OC(=O)c2ccccc21
InChIInChI=1S/C10H6O3/c1-6-7-4-2-3-5-8(7)10(12)13-9(6)11/h2-5H,1H2
InChIKeyJOIFRRKTLUDNAL-UHFFFAOYSA-N
XLogP1.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.15
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-benzofuran-1,3-dione
CID 123741998
2-benzofuran-1,3-dione
CID 163894732
bis(2-benzofuran-1,3-dione);ethane
CID 143680396
azane;2-benzofuran-1,3-dione;butane
CID 173276940
2-benzofuran-1,3-dione;ethane;molecular iodine
CID 160781594
CID 87935990
CID 87935990
benzene;bis(2-benzofuran-1,3-dione);propane
CID 157076955
2-benzofuran-1,3-dione;urea
CID 87353578
2-benzofuran-1,3-dione;ethane;propane
CID 91608967
benzene;2-benzofuran-1,3-dione;ethane;propane
CID 158385205
2-benzofuran-1,3-dione;ethane;methane;propane
CID 159420512
2-benzofuran-1,3-dione;oxolane
CID 158210256

Frequently Asked Questions

What is the IUPAC name of 4-methylideneisochromene-1,3-dione?
The IUPAC name of 4-methylideneisochromene-1,3-dione (CID 134863782) is 4-methylideneisochromene-1,3-dione.
What is the SMILES notation for 4-methylideneisochromene-1,3-dione?
The canonical SMILES for 4-methylideneisochromene-1,3-dione is C=C1C(=O)OC(=O)c2ccccc21.
What is the InChIKey of 4-methylideneisochromene-1,3-dione?
The InChIKey is JOIFRRKTLUDNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6O3/c1-6-7-4-2-3-5-8(7)10(12)13-9(6)11/h2-5H,1H2.
What are the key properties of 4-methylideneisochromene-1,3-dione?
4-methylideneisochromene-1,3-dione has a molecular weight of 174.15 g/mol, XLogP of 1.40, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylideneisochromene-1,3-dione is sourced from PubChem (CID 134863782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).