3-methyl-3,4-dihydro-2H-benzo[h]chromene-5,6-dione

C14H12O3 — CID 11253170

IUPAC3-methyl-3,4-dihydro-2H-benzo[h]chromene-5,6-dione
SMILESCC1COC2=C(C1)C(=O)C(=O)c1ccccc12
InChIInChI=1S/C14H12O3/c1-8-6-11-13(16)12(15)9-4-2-3-5-10(9)14(11)17-7-8/h2-5,8H,6-7H2,1H3
InChIKeyGVVAODODKNVPIN-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.22
Rot. Bonds

About 3-methyl-3,4-dihydro-2H-benzo[h]chromene-5,6-dione

3-methyl-3,4-dihydro-2H-benzo[h]chromene-5,6-dione (PubChem CID 11253170) has the molecular formula C14H12O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is 3-methyl-3,4-dihydro-2H-benzo[h]chromene-5,6-dione.

Molecular Properties

Compound Name3-methyl-3,4-dihydro-2H-benzo[h]chromene-5,6-dione
PubChem CID11253170
Molecular FormulaC14H12O3
Molecular Weight228.25 g/mol
Exact Mass228.08
IUPAC Name3-methyl-3,4-dihydro-2H-benzo[h]chromene-5,6-dione
SMILESCC1COC2=C(C1)C(=O)C(=O)c1ccccc12
InChIInChI=1S/C14H12O3/c1-8-6-11-13(16)12(15)9-4-2-3-5-10(9)14(11)17-7-8/h2-5,8H,6-7H2,1H3
InChIKeyGVVAODODKNVPIN-UHFFFAOYSA-N
XLogP2.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3,4-dihydro-2H-benzo[h]chromene-5,6-dione?
The IUPAC name of 3-methyl-3,4-dihydro-2H-benzo[h]chromene-5,6-dione (CID 11253170) is 3-methyl-3,4-dihydro-2H-benzo[h]chromene-5,6-dione.
What is the SMILES notation for 3-methyl-3,4-dihydro-2H-benzo[h]chromene-5,6-dione?
The canonical SMILES for 3-methyl-3,4-dihydro-2H-benzo[h]chromene-5,6-dione is CC1COC2=C(C1)C(=O)C(=O)c1ccccc12.
What is the InChIKey of 3-methyl-3,4-dihydro-2H-benzo[h]chromene-5,6-dione?
The InChIKey is GVVAODODKNVPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O3/c1-8-6-11-13(16)12(15)9-4-2-3-5-10(9)14(11)17-7-8/h2-5,8H,6-7H2,1H3.
What are the key properties of 3-methyl-3,4-dihydro-2H-benzo[h]chromene-5,6-dione?
3-methyl-3,4-dihydro-2H-benzo[h]chromene-5,6-dione has a molecular weight of 228.25 g/mol, XLogP of 2.22, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3,4-dihydro-2H-benzo[h]chromene-5,6-dione is sourced from PubChem (CID 11253170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).