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

C14H12O3 — CID 12956285

IUPAC2-methyl-3,4-dihydro-2H-benzo[h]chromene-5,6-dione
SMILESCC1CCC2=C(O1)c1ccccc1C(=O)C2=O
InChIInChI=1S/C14H12O3/c1-8-6-7-11-13(16)12(15)9-4-2-3-5-10(9)14(11)17-8/h2-5,8H,6-7H2,1H3
InChIKeyWZCUAEHRIJLYOA-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.36
Rot. Bonds

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

2-methyl-3,4-dihydro-2H-benzo[h]chromene-5,6-dione (PubChem CID 12956285) has the molecular formula C14H12O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is 2-methyl-3,4-dihydro-2H-benzo[h]chromene-5,6-dione.

Molecular Properties

Compound Name2-methyl-3,4-dihydro-2H-benzo[h]chromene-5,6-dione
PubChem CID12956285
Molecular FormulaC14H12O3
Molecular Weight228.25 g/mol
Exact Mass228.08
IUPAC Name2-methyl-3,4-dihydro-2H-benzo[h]chromene-5,6-dione
SMILESCC1CCC2=C(O1)c1ccccc1C(=O)C2=O
InChIInChI=1S/C14H12O3/c1-8-6-7-11-13(16)12(15)9-4-2-3-5-10(9)14(11)17-8/h2-5,8H,6-7H2,1H3
InChIKeyWZCUAEHRIJLYOA-UHFFFAOYSA-N
XLogP2.36
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 ≤ 52.36
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 2-methyl-3,4-dihydro-2H-benzo[h]chromene-5,6-dione?
The IUPAC name of 2-methyl-3,4-dihydro-2H-benzo[h]chromene-5,6-dione (CID 12956285) is 2-methyl-3,4-dihydro-2H-benzo[h]chromene-5,6-dione.
What is the SMILES notation for 2-methyl-3,4-dihydro-2H-benzo[h]chromene-5,6-dione?
The canonical SMILES for 2-methyl-3,4-dihydro-2H-benzo[h]chromene-5,6-dione is CC1CCC2=C(O1)c1ccccc1C(=O)C2=O.
What is the InChIKey of 2-methyl-3,4-dihydro-2H-benzo[h]chromene-5,6-dione?
The InChIKey is WZCUAEHRIJLYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O3/c1-8-6-7-11-13(16)12(15)9-4-2-3-5-10(9)14(11)17-8/h2-5,8H,6-7H2,1H3.
What are the key properties of 2-methyl-3,4-dihydro-2H-benzo[h]chromene-5,6-dione?
2-methyl-3,4-dihydro-2H-benzo[h]chromene-5,6-dione has a molecular weight of 228.25 g/mol, XLogP of 2.36, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3,4-dihydro-2H-benzo[h]chromene-5,6-dione is sourced from PubChem (CID 12956285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).