7-bromo-9,10-dihydrophenanthrene-2,3,5,6-tetrol

C14H11BrO4 — CID 24770033

IUPAC7-bromo-9,10-dihydrophenanthrene-2,3,5,6-tetrol
SMILESOc1cc2c(cc1O)-c1c(cc(Br)c(O)c1O)CC2
InChIInChI=1S/C14H11BrO4/c15-9-3-7-2-1-6-4-10(16)11(17)5-8(6)12(7)14(19)13(9)18/h3-5,16-19H,1-2H2
InChIKeyUODFQZPQJAMFEV-UHFFFAOYSA-N
MW323.14 g/mol
LogP3.04
Rot. Bonds

About 7-bromo-9,10-dihydrophenanthrene-2,3,5,6-tetrol

7-bromo-9,10-dihydrophenanthrene-2,3,5,6-tetrol (PubChem CID 24770033) has the molecular formula C14H11BrO4 and a molecular weight of 323.14 g/mol. Its IUPAC name is 7-bromo-9,10-dihydrophenanthrene-2,3,5,6-tetrol.

Molecular Properties

Compound Name7-bromo-9,10-dihydrophenanthrene-2,3,5,6-tetrol
PubChem CID24770033
Molecular FormulaC14H11BrO4
Molecular Weight323.14 g/mol
Exact Mass321.98
IUPAC Name7-bromo-9,10-dihydrophenanthrene-2,3,5,6-tetrol
SMILESOc1cc2c(cc1O)-c1c(cc(Br)c(O)c1O)CC2
InChIInChI=1S/C14H11BrO4/c15-9-3-7-2-1-6-4-10(16)11(17)5-8(6)12(7)14(19)13(9)18/h3-5,16-19H,1-2H2
InChIKeyUODFQZPQJAMFEV-UHFFFAOYSA-N
XLogP3.04
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.14
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-9,10-dihydrophenanthrene-2,3,5,6-tetrol?
The IUPAC name of 7-bromo-9,10-dihydrophenanthrene-2,3,5,6-tetrol (CID 24770033) is 7-bromo-9,10-dihydrophenanthrene-2,3,5,6-tetrol.
What is the SMILES notation for 7-bromo-9,10-dihydrophenanthrene-2,3,5,6-tetrol?
The canonical SMILES for 7-bromo-9,10-dihydrophenanthrene-2,3,5,6-tetrol is Oc1cc2c(cc1O)-c1c(cc(Br)c(O)c1O)CC2.
What is the InChIKey of 7-bromo-9,10-dihydrophenanthrene-2,3,5,6-tetrol?
The InChIKey is UODFQZPQJAMFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrO4/c15-9-3-7-2-1-6-4-10(16)11(17)5-8(6)12(7)14(19)13(9)18/h3-5,16-19H,1-2H2.
What are the key properties of 7-bromo-9,10-dihydrophenanthrene-2,3,5,6-tetrol?
7-bromo-9,10-dihydrophenanthrene-2,3,5,6-tetrol has a molecular weight of 323.14 g/mol, XLogP of 3.04, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-9,10-dihydrophenanthrene-2,3,5,6-tetrol is sourced from PubChem (CID 24770033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).