4-(4-bromophenyl)naphthalene-1,2-dione

C16H9BrO2 — CID 10267704

IUPAC4-(4-bromophenyl)naphthalene-1,2-dione
SMILESO=C1C=C(c2ccc(Br)cc2)c2ccccc2C1=O
InChIInChI=1S/C16H9BrO2/c17-11-7-5-10(6-8-11)14-9-15(18)16(19)13-4-2-1-3-12(13)14/h1-9H
InChIKeyRAWWDTIVXGKJDW-UHFFFAOYSA-N
MW313.15 g/mol
LogP3.65
Rot. Bonds1

About 4-(4-bromophenyl)naphthalene-1,2-dione

4-(4-bromophenyl)naphthalene-1,2-dione (PubChem CID 10267704) has the molecular formula C16H9BrO2 and a molecular weight of 313.15 g/mol. Its IUPAC name is 4-(4-bromophenyl)naphthalene-1,2-dione.

Molecular Properties

Compound Name4-(4-bromophenyl)naphthalene-1,2-dione
PubChem CID10267704
Molecular FormulaC16H9BrO2
Molecular Weight313.15 g/mol
Exact Mass311.98
IUPAC Name4-(4-bromophenyl)naphthalene-1,2-dione
SMILESO=C1C=C(c2ccc(Br)cc2)c2ccccc2C1=O
InChIInChI=1S/C16H9BrO2/c17-11-7-5-10(6-8-11)14-9-15(18)16(19)13-4-2-1-3-12(13)14/h1-9H
InChIKeyRAWWDTIVXGKJDW-UHFFFAOYSA-N
XLogP3.65
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

Analyze 4-(4-bromophenyl)naphthalene-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)naphthalene-1,2-dione?
The IUPAC name of 4-(4-bromophenyl)naphthalene-1,2-dione (CID 10267704) is 4-(4-bromophenyl)naphthalene-1,2-dione.
What is the SMILES notation for 4-(4-bromophenyl)naphthalene-1,2-dione?
The canonical SMILES for 4-(4-bromophenyl)naphthalene-1,2-dione is O=C1C=C(c2ccc(Br)cc2)c2ccccc2C1=O.
What is the InChIKey of 4-(4-bromophenyl)naphthalene-1,2-dione?
The InChIKey is RAWWDTIVXGKJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrO2/c17-11-7-5-10(6-8-11)14-9-15(18)16(19)13-4-2-1-3-12(13)14/h1-9H.
What are the key properties of 4-(4-bromophenyl)naphthalene-1,2-dione?
4-(4-bromophenyl)naphthalene-1,2-dione has a molecular weight of 313.15 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)naphthalene-1,2-dione is sourced from PubChem (CID 10267704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).