7-bromo-4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione

C15H13BrO3 — CID 122194749

IUPAC7-bromo-4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione
SMILESCC(C)=CCC1=C(O)c2ccc(Br)cc2C(=O)C1=O
InChIInChI=1S/C15H13BrO3/c1-8(2)3-5-11-13(17)10-6-4-9(16)7-12(10)15(19)14(11)18/h3-4,6-7,17H,5H2,1-2H3
InChIKeyUEQCJDFZFAPYNE-UHFFFAOYSA-N
MW321.17 g/mol
LogP3.84
Rot. Bonds2

About 7-bromo-4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione

7-bromo-4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione (PubChem CID 122194749) has the molecular formula C15H13BrO3 and a molecular weight of 321.17 g/mol. Its IUPAC name is 7-bromo-4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione.

Molecular Properties

Compound Name7-bromo-4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione
PubChem CID122194749
Molecular FormulaC15H13BrO3
Molecular Weight321.17 g/mol
Exact Mass320.00
IUPAC Name7-bromo-4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione
SMILESCC(C)=CCC1=C(O)c2ccc(Br)cc2C(=O)C1=O
InChIInChI=1S/C15H13BrO3/c1-8(2)3-5-11-13(17)10-6-4-9(16)7-12(10)15(19)14(11)18/h3-4,6-7,17H,5H2,1-2H3
InChIKeyUEQCJDFZFAPYNE-UHFFFAOYSA-N
XLogP3.84
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 53.84
H-Bond Donors ≤ 51
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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione?
The IUPAC name of 7-bromo-4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione (CID 122194749) is 7-bromo-4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione.
What is the SMILES notation for 7-bromo-4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione?
The canonical SMILES for 7-bromo-4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione is CC(C)=CCC1=C(O)c2ccc(Br)cc2C(=O)C1=O.
What is the InChIKey of 7-bromo-4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione?
The InChIKey is UEQCJDFZFAPYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO3/c1-8(2)3-5-11-13(17)10-6-4-9(16)7-12(10)15(19)14(11)18/h3-4,6-7,17H,5H2,1-2H3.
What are the key properties of 7-bromo-4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione?
7-bromo-4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione has a molecular weight of 321.17 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione is sourced from PubChem (CID 122194749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).