3-bromo-2,2-dimethylbenzo[h]chromene-5,6-dione

C15H11BrO3 — CID 20662782

IUPAC3-bromo-2,2-dimethylbenzo[h]chromene-5,6-dione
SMILESCC1(C)OC2=C(C=C1Br)C(=O)C(=O)c1ccccc12
InChIInChI=1S/C15H11BrO3/c1-15(2)11(16)7-10-13(18)12(17)8-5-3-4-6-9(8)14(10)19-15/h3-7H,1-2H3
InChIKeyJUGTWDXBZIBGIG-UHFFFAOYSA-N
MW319.15 g/mol
LogP3.25
Rot. Bonds

About 3-bromo-2,2-dimethylbenzo[h]chromene-5,6-dione

3-bromo-2,2-dimethylbenzo[h]chromene-5,6-dione (PubChem CID 20662782) has the molecular formula C15H11BrO3 and a molecular weight of 319.15 g/mol. Its IUPAC name is 3-bromo-2,2-dimethylbenzo[h]chromene-5,6-dione.

Molecular Properties

Compound Name3-bromo-2,2-dimethylbenzo[h]chromene-5,6-dione
PubChem CID20662782
Molecular FormulaC15H11BrO3
Molecular Weight319.15 g/mol
Exact Mass317.99
IUPAC Name3-bromo-2,2-dimethylbenzo[h]chromene-5,6-dione
SMILESCC1(C)OC2=C(C=C1Br)C(=O)C(=O)c1ccccc12
InChIInChI=1S/C15H11BrO3/c1-15(2)11(16)7-10-13(18)12(17)8-5-3-4-6-9(8)14(10)19-15/h3-7H,1-2H3
InChIKeyJUGTWDXBZIBGIG-UHFFFAOYSA-N
XLogP3.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.15
LogP ≤ 53.25
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

Beta-Lapachone
CID 3885
Xyloidone
CID 72734
Mansonone F
CID 94304
NAPHTHO(1,8-bc)PYRAN-7,8-DIONE, 6,9-DIMETHYL-3-(4-METHYL-3-PENTENYL)-
CID 57525
3-Phenyl-1H-2-benzopyran-1-one
CID 334102
Q 22 2,3-Dihydro-2-(1-methylethenyl)naphtho(1,2-B)furan-4,5-dione
CID 4301570
4-Ethoxynaphthalene-1,2-dione
CID 343759
Mansonone E
CID 94303
(3R)-Dunnione, (rel)-
CID 53322969
3-Bromo-2,2-dimethyl-3,4-dihydro-2H-benzo(h)chromene-5,6-dione
CID 264070
2,3-Dihydronaphtho[1,2-b]furan-4,5-dione
CID 599130
Nor-Beta-Lapachone
CID 5249188

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2,2-dimethylbenzo[h]chromene-5,6-dione?
The IUPAC name of 3-bromo-2,2-dimethylbenzo[h]chromene-5,6-dione (CID 20662782) is 3-bromo-2,2-dimethylbenzo[h]chromene-5,6-dione.
What is the SMILES notation for 3-bromo-2,2-dimethylbenzo[h]chromene-5,6-dione?
The canonical SMILES for 3-bromo-2,2-dimethylbenzo[h]chromene-5,6-dione is CC1(C)OC2=C(C=C1Br)C(=O)C(=O)c1ccccc12.
What is the InChIKey of 3-bromo-2,2-dimethylbenzo[h]chromene-5,6-dione?
The InChIKey is JUGTWDXBZIBGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrO3/c1-15(2)11(16)7-10-13(18)12(17)8-5-3-4-6-9(8)14(10)19-15/h3-7H,1-2H3.
What are the key properties of 3-bromo-2,2-dimethylbenzo[h]chromene-5,6-dione?
3-bromo-2,2-dimethylbenzo[h]chromene-5,6-dione has a molecular weight of 319.15 g/mol, XLogP of 3.25, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2,2-dimethylbenzo[h]chromene-5,6-dione is sourced from PubChem (CID 20662782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).