1,3-dibromo-2,4,5-trihydroxy-7-methylanthracene-9,10-dione

C15H8Br2O5 — CID 10251951

IUPAC1,3-dibromo-2,4,5-trihydroxy-7-methylanthracene-9,10-dione
SMILESCc1cc(O)c2c(c1)C(=O)c1c(Br)c(O)c(Br)c(O)c1C2=O
InChIInChI=1S/C15H8Br2O5/c1-4-2-5-7(6(18)3-4)13(20)9-8(12(5)19)10(16)15(22)11(17)14(9)21/h2-3,18,21-22H,1H3
InChIKeyGPTMXAZKVCUZCW-UHFFFAOYSA-N
MW428.03 g/mol
LogP3.41
Rot. Bonds

About 1,3-dibromo-2,4,5-trihydroxy-7-methylanthracene-9,10-dione

1,3-dibromo-2,4,5-trihydroxy-7-methylanthracene-9,10-dione (PubChem CID 10251951) has the molecular formula C15H8Br2O5 and a molecular weight of 428.03 g/mol. Its IUPAC name is 1,3-dibromo-2,4,5-trihydroxy-7-methylanthracene-9,10-dione.

Molecular Properties

Compound Name1,3-dibromo-2,4,5-trihydroxy-7-methylanthracene-9,10-dione
PubChem CID10251951
Molecular FormulaC15H8Br2O5
Molecular Weight428.03 g/mol
Exact Mass425.87
IUPAC Name1,3-dibromo-2,4,5-trihydroxy-7-methylanthracene-9,10-dione
SMILESCc1cc(O)c2c(c1)C(=O)c1c(Br)c(O)c(Br)c(O)c1C2=O
InChIInChI=1S/C15H8Br2O5/c1-4-2-5-7(6(18)3-4)13(20)9-8(12(5)19)10(16)15(22)11(17)14(9)21/h2-3,18,21-22H,1H3
InChIKeyGPTMXAZKVCUZCW-UHFFFAOYSA-N
XLogP3.41
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.03
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-2,4,5-trihydroxy-7-methylanthracene-9,10-dione?
The IUPAC name of 1,3-dibromo-2,4,5-trihydroxy-7-methylanthracene-9,10-dione (CID 10251951) is 1,3-dibromo-2,4,5-trihydroxy-7-methylanthracene-9,10-dione.
What is the SMILES notation for 1,3-dibromo-2,4,5-trihydroxy-7-methylanthracene-9,10-dione?
The canonical SMILES for 1,3-dibromo-2,4,5-trihydroxy-7-methylanthracene-9,10-dione is Cc1cc(O)c2c(c1)C(=O)c1c(Br)c(O)c(Br)c(O)c1C2=O.
What is the InChIKey of 1,3-dibromo-2,4,5-trihydroxy-7-methylanthracene-9,10-dione?
The InChIKey is GPTMXAZKVCUZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Br2O5/c1-4-2-5-7(6(18)3-4)13(20)9-8(12(5)19)10(16)15(22)11(17)14(9)21/h2-3,18,21-22H,1H3.
What are the key properties of 1,3-dibromo-2,4,5-trihydroxy-7-methylanthracene-9,10-dione?
1,3-dibromo-2,4,5-trihydroxy-7-methylanthracene-9,10-dione has a molecular weight of 428.03 g/mol, XLogP of 3.41, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-2,4,5-trihydroxy-7-methylanthracene-9,10-dione is sourced from PubChem (CID 10251951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).