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

C13H10O3 — CID 14710437

IUPAC3,4-dihydro-2H-benzo[h]chromene-5,6-dione
SMILESO=C1C(=O)c2ccccc2C2=C1CCCO2
InChIInChI=1S/C13H10O3/c14-11-8-4-1-2-5-9(8)13-10(12(11)15)6-3-7-16-13/h1-2,4-5H,3,6-7H2
InChIKeyZDWXWLXOJVWCBK-UHFFFAOYSA-N
MW214.22 g/mol
LogP1.97
Rot. Bonds

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

3,4-dihydro-2H-benzo[h]chromene-5,6-dione (PubChem CID 14710437) has the molecular formula C13H10O3 and a molecular weight of 214.22 g/mol. Its IUPAC name is 3,4-dihydro-2H-benzo[h]chromene-5,6-dione.

Molecular Properties

Compound Name3,4-dihydro-2H-benzo[h]chromene-5,6-dione
PubChem CID14710437
Molecular FormulaC13H10O3
Molecular Weight214.22 g/mol
Exact Mass214.06
IUPAC Name3,4-dihydro-2H-benzo[h]chromene-5,6-dione
SMILESO=C1C(=O)c2ccccc2C2=C1CCCO2
InChIInChI=1S/C13H10O3/c14-11-8-4-1-2-5-9(8)13-10(12(11)15)6-3-7-16-13/h1-2,4-5H,3,6-7H2
InChIKeyZDWXWLXOJVWCBK-UHFFFAOYSA-N
XLogP1.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 51.97
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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Related Compounds

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CID 66598
Methyl o-benzoylbenzoate
CID 11816
peri-Naphthalide
CID 223824
Phthiocol
CID 10221
Mansonone F
CID 94304
NAPHTHO(1,8-bc)PYRAN-7,8-DIONE, 6,9-DIMETHYL-3-(4-METHYL-3-PENTENYL)-
CID 57525
3-Benzyl-4-hydroxynaphthalene-1,2-dione
CID 263529
3-Phenyl-1H-2-benzopyran-1-one
CID 334102

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-benzo[h]chromene-5,6-dione?
The IUPAC name of 3,4-dihydro-2H-benzo[h]chromene-5,6-dione (CID 14710437) is 3,4-dihydro-2H-benzo[h]chromene-5,6-dione.
What is the SMILES notation for 3,4-dihydro-2H-benzo[h]chromene-5,6-dione?
The canonical SMILES for 3,4-dihydro-2H-benzo[h]chromene-5,6-dione is O=C1C(=O)c2ccccc2C2=C1CCCO2.
What is the InChIKey of 3,4-dihydro-2H-benzo[h]chromene-5,6-dione?
The InChIKey is ZDWXWLXOJVWCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O3/c14-11-8-4-1-2-5-9(8)13-10(12(11)15)6-3-7-16-13/h1-2,4-5H,3,6-7H2.
What are the key properties of 3,4-dihydro-2H-benzo[h]chromene-5,6-dione?
3,4-dihydro-2H-benzo[h]chromene-5,6-dione has a molecular weight of 214.22 g/mol, XLogP of 1.97, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-benzo[h]chromene-5,6-dione is sourced from PubChem (CID 14710437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).