5-(bromomethyl)naphthalene-1,4-dione

C11H7BrO2 — CID 19096555

IUPAC5-(bromomethyl)naphthalene-1,4-dione
SMILESO=C1C=CC(=O)c2c(CBr)cccc21
InChIInChI=1S/C11H7BrO2/c12-6-7-2-1-3-8-9(13)4-5-10(14)11(7)8/h1-5H,6H2
InChIKeyHKSDKHBMFHCZSY-UHFFFAOYSA-N
MW251.08 g/mol
LogP2.52
Rot. Bonds1

About 5-(bromomethyl)naphthalene-1,4-dione

5-(bromomethyl)naphthalene-1,4-dione (PubChem CID 19096555) has the molecular formula C11H7BrO2 and a molecular weight of 251.08 g/mol. Its IUPAC name is 5-(bromomethyl)naphthalene-1,4-dione.

Molecular Properties

Compound Name5-(bromomethyl)naphthalene-1,4-dione
PubChem CID19096555
Molecular FormulaC11H7BrO2
Molecular Weight251.08 g/mol
Exact Mass249.96
IUPAC Name5-(bromomethyl)naphthalene-1,4-dione
SMILESO=C1C=CC(=O)c2c(CBr)cccc21
InChIInChI=1S/C11H7BrO2/c12-6-7-2-1-3-8-9(13)4-5-10(14)11(7)8/h1-5H,6H2
InChIKeyHKSDKHBMFHCZSY-UHFFFAOYSA-N
XLogP2.52
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.08
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)naphthalene-1,4-dione?
The IUPAC name of 5-(bromomethyl)naphthalene-1,4-dione (CID 19096555) is 5-(bromomethyl)naphthalene-1,4-dione.
What is the SMILES notation for 5-(bromomethyl)naphthalene-1,4-dione?
The canonical SMILES for 5-(bromomethyl)naphthalene-1,4-dione is O=C1C=CC(=O)c2c(CBr)cccc21.
What is the InChIKey of 5-(bromomethyl)naphthalene-1,4-dione?
The InChIKey is HKSDKHBMFHCZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrO2/c12-6-7-2-1-3-8-9(13)4-5-10(14)11(7)8/h1-5H,6H2.
What are the key properties of 5-(bromomethyl)naphthalene-1,4-dione?
5-(bromomethyl)naphthalene-1,4-dione has a molecular weight of 251.08 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)naphthalene-1,4-dione is sourced from PubChem (CID 19096555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).