2-[(4-bromophenyl)methyl]-3-methylnaphthalene-1,4-dione

C18H13BrO2 — CID 54672682

IUPAC2-[(4-bromophenyl)methyl]-3-methylnaphthalene-1,4-dione
SMILESCC1=C(Cc2ccc(Br)cc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H13BrO2/c1-11-16(10-12-6-8-13(19)9-7-12)18(21)15-5-3-2-4-14(15)17(11)20/h2-9H,10H2,1H3
InChIKeyDSMFIYAHBRXCGL-UHFFFAOYSA-N
MW341.20 g/mol
LogP4.39
Rot. Bonds2

About 2-[(4-bromophenyl)methyl]-3-methylnaphthalene-1,4-dione

2-[(4-bromophenyl)methyl]-3-methylnaphthalene-1,4-dione (PubChem CID 54672682) has the molecular formula C18H13BrO2 and a molecular weight of 341.20 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-3-methylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-3-methylnaphthalene-1,4-dione
PubChem CID54672682
Molecular FormulaC18H13BrO2
Molecular Weight341.20 g/mol
Exact Mass340.01
IUPAC Name2-[(4-bromophenyl)methyl]-3-methylnaphthalene-1,4-dione
SMILESCC1=C(Cc2ccc(Br)cc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H13BrO2/c1-11-16(10-12-6-8-13(19)9-7-12)18(21)15-5-3-2-4-14(15)17(11)20/h2-9H,10H2,1H3
InChIKeyDSMFIYAHBRXCGL-UHFFFAOYSA-N
XLogP4.39
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.20
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(4-bromophenyl)methyl]-3-methylnaphthalene-1,4-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 2-[(4-bromophenyl)methyl]-3-methylnaphthalene-1,4-dione?
The IUPAC name of 2-[(4-bromophenyl)methyl]-3-methylnaphthalene-1,4-dione (CID 54672682) is 2-[(4-bromophenyl)methyl]-3-methylnaphthalene-1,4-dione.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-3-methylnaphthalene-1,4-dione?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-3-methylnaphthalene-1,4-dione is CC1=C(Cc2ccc(Br)cc2)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-3-methylnaphthalene-1,4-dione?
The InChIKey is DSMFIYAHBRXCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrO2/c1-11-16(10-12-6-8-13(19)9-7-12)18(21)15-5-3-2-4-14(15)17(11)20/h2-9H,10H2,1H3.
What are the key properties of 2-[(4-bromophenyl)methyl]-3-methylnaphthalene-1,4-dione?
2-[(4-bromophenyl)methyl]-3-methylnaphthalene-1,4-dione has a molecular weight of 341.20 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-3-methylnaphthalene-1,4-dione is sourced from PubChem (CID 54672682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).