3,5-dibromo-7,8-dihydroxy-4-methylchromen-2-one

C10H6Br2O4 — CID 163359018

IUPAC3,5-dibromo-7,8-dihydroxy-4-methylchromen-2-one
SMILESCc1c(Br)c(=O)oc2c(O)c(O)cc(Br)c12
InChIInChI=1S/C10H6Br2O4/c1-3-6-4(11)2-5(13)8(14)9(6)16-10(15)7(3)12/h2,13-14H,1H3
InChIKeyNOPHTVMKLLCHJD-UHFFFAOYSA-N
MW349.96 g/mol
LogP3.04
Rot. Bonds

About 3,5-dibromo-7,8-dihydroxy-4-methylchromen-2-one

3,5-dibromo-7,8-dihydroxy-4-methylchromen-2-one (PubChem CID 163359018) has the molecular formula C10H6Br2O4 and a molecular weight of 349.96 g/mol. Its IUPAC name is 3,5-dibromo-7,8-dihydroxy-4-methylchromen-2-one.

Molecular Properties

Compound Name3,5-dibromo-7,8-dihydroxy-4-methylchromen-2-one
PubChem CID163359018
Molecular FormulaC10H6Br2O4
Molecular Weight349.96 g/mol
Exact Mass347.86
IUPAC Name3,5-dibromo-7,8-dihydroxy-4-methylchromen-2-one
SMILESCc1c(Br)c(=O)oc2c(O)c(O)cc(Br)c12
InChIInChI=1S/C10H6Br2O4/c1-3-6-4(11)2-5(13)8(14)9(6)16-10(15)7(3)12/h2,13-14H,1H3
InChIKeyNOPHTVMKLLCHJD-UHFFFAOYSA-N
XLogP3.04
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.96
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-7,8-dihydroxy-4-methylchromen-2-one?
The IUPAC name of 3,5-dibromo-7,8-dihydroxy-4-methylchromen-2-one (CID 163359018) is 3,5-dibromo-7,8-dihydroxy-4-methylchromen-2-one.
What is the SMILES notation for 3,5-dibromo-7,8-dihydroxy-4-methylchromen-2-one?
The canonical SMILES for 3,5-dibromo-7,8-dihydroxy-4-methylchromen-2-one is Cc1c(Br)c(=O)oc2c(O)c(O)cc(Br)c12.
What is the InChIKey of 3,5-dibromo-7,8-dihydroxy-4-methylchromen-2-one?
The InChIKey is NOPHTVMKLLCHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Br2O4/c1-3-6-4(11)2-5(13)8(14)9(6)16-10(15)7(3)12/h2,13-14H,1H3.
What are the key properties of 3,5-dibromo-7,8-dihydroxy-4-methylchromen-2-one?
3,5-dibromo-7,8-dihydroxy-4-methylchromen-2-one has a molecular weight of 349.96 g/mol, XLogP of 3.04, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-7,8-dihydroxy-4-methylchromen-2-one is sourced from PubChem (CID 163359018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).