2,4,5,7-tetrabromo-6-hydroxy-9-methylxanthen-3-one

C14H6Br4O3 — CID 155114887

IUPAC2,4,5,7-tetrabromo-6-hydroxy-9-methylxanthen-3-one
SMILESCc1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c(O)c(Br)cc12
InChIInChI=1S/C14H6Br4O3/c1-4-5-2-7(15)11(19)9(17)13(5)21-14-6(4)3-8(16)12(20)10(14)18/h2-3,19H,1H3
InChIKeyMQKVFXPLSGJSMJ-UHFFFAOYSA-N
MW541.82 g/mol
LogP5.96
Rot. Bonds

About 2,4,5,7-tetrabromo-6-hydroxy-9-methylxanthen-3-one

2,4,5,7-tetrabromo-6-hydroxy-9-methylxanthen-3-one (PubChem CID 155114887) has the molecular formula C14H6Br4O3 and a molecular weight of 541.82 g/mol. Its IUPAC name is 2,4,5,7-tetrabromo-6-hydroxy-9-methylxanthen-3-one.

Molecular Properties

Compound Name2,4,5,7-tetrabromo-6-hydroxy-9-methylxanthen-3-one
PubChem CID155114887
Molecular FormulaC14H6Br4O3
Molecular Weight541.82 g/mol
Exact Mass537.71
IUPAC Name2,4,5,7-tetrabromo-6-hydroxy-9-methylxanthen-3-one
SMILESCc1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c(O)c(Br)cc12
InChIInChI=1S/C14H6Br4O3/c1-4-5-2-7(15)11(19)9(17)13(5)21-14-6(4)3-8(16)12(20)10(14)18/h2-3,19H,1H3
InChIKeyMQKVFXPLSGJSMJ-UHFFFAOYSA-N
XLogP5.96
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.82
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,5,7-tetrabromo-6-hydroxy-9-methylxanthen-3-one?
The IUPAC name of 2,4,5,7-tetrabromo-6-hydroxy-9-methylxanthen-3-one (CID 155114887) is 2,4,5,7-tetrabromo-6-hydroxy-9-methylxanthen-3-one.
What is the SMILES notation for 2,4,5,7-tetrabromo-6-hydroxy-9-methylxanthen-3-one?
The canonical SMILES for 2,4,5,7-tetrabromo-6-hydroxy-9-methylxanthen-3-one is Cc1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c(O)c(Br)cc12.
What is the InChIKey of 2,4,5,7-tetrabromo-6-hydroxy-9-methylxanthen-3-one?
The InChIKey is MQKVFXPLSGJSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Br4O3/c1-4-5-2-7(15)11(19)9(17)13(5)21-14-6(4)3-8(16)12(20)10(14)18/h2-3,19H,1H3.
What are the key properties of 2,4,5,7-tetrabromo-6-hydroxy-9-methylxanthen-3-one?
2,4,5,7-tetrabromo-6-hydroxy-9-methylxanthen-3-one has a molecular weight of 541.82 g/mol, XLogP of 5.96, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5,7-tetrabromo-6-hydroxy-9-methylxanthen-3-one is sourced from PubChem (CID 155114887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).