3,4-dibromo-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione

C15H12Br2O3 — CID 129075240

IUPAC3,4-dibromo-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione
SMILESCC1(C)OC2=C(C(=O)C(=O)c3ccccc32)C(Br)C1Br
InChIInChI=1S/C15H12Br2O3/c1-15(2)14(17)10(16)9-12(19)11(18)7-5-3-4-6-8(7)13(9)20-15/h3-6,10,14H,1-2H3
InChIKeyXWIDAKYGJUIITN-UHFFFAOYSA-N
MW400.07 g/mol
LogP3.50
Rot. Bonds

About 3,4-dibromo-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione

3,4-dibromo-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione (PubChem CID 129075240) has the molecular formula C15H12Br2O3 and a molecular weight of 400.07 g/mol. Its IUPAC name is 3,4-dibromo-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione.

Molecular Properties

Compound Name3,4-dibromo-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione
PubChem CID129075240
Molecular FormulaC15H12Br2O3
Molecular Weight400.07 g/mol
Exact Mass397.92
IUPAC Name3,4-dibromo-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione
SMILESCC1(C)OC2=C(C(=O)C(=O)c3ccccc32)C(Br)C1Br
InChIInChI=1S/C15H12Br2O3/c1-15(2)14(17)10(16)9-12(19)11(18)7-5-3-4-6-8(7)13(9)20-15/h3-6,10,14H,1-2H3
InChIKeyXWIDAKYGJUIITN-UHFFFAOYSA-N
XLogP3.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.07
LogP ≤ 53.50
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dibromo-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione?
The IUPAC name of 3,4-dibromo-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione (CID 129075240) is 3,4-dibromo-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione.
What is the SMILES notation for 3,4-dibromo-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione?
The canonical SMILES for 3,4-dibromo-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione is CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)C(Br)C1Br.
What is the InChIKey of 3,4-dibromo-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione?
The InChIKey is XWIDAKYGJUIITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2O3/c1-15(2)14(17)10(16)9-12(19)11(18)7-5-3-4-6-8(7)13(9)20-15/h3-6,10,14H,1-2H3.
What are the key properties of 3,4-dibromo-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione?
3,4-dibromo-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione has a molecular weight of 400.07 g/mol, XLogP of 3.50, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromo-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione is sourced from PubChem (CID 129075240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).