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

C18H13BrO3 — CID 54671543

IUPAC2-[(4-bromophenyl)-hydroxymethyl]-3-methylnaphthalene-1,4-dione
SMILESCC1=C(C(O)c2ccc(Br)cc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H13BrO3/c1-10-15(17(21)11-6-8-12(19)9-7-11)18(22)14-5-3-2-4-13(14)16(10)20/h2-9,17,21H,1H3
InChIKeySLWHDYPECDEHIE-UHFFFAOYSA-N
MW357.20 g/mol
LogP3.88
Rot. Bonds2

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

2-[(4-bromophenyl)-hydroxymethyl]-3-methylnaphthalene-1,4-dione (PubChem CID 54671543) has the molecular formula C18H13BrO3 and a molecular weight of 357.20 g/mol. Its IUPAC name is 2-[(4-bromophenyl)-hydroxymethyl]-3-methylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-[(4-bromophenyl)-hydroxymethyl]-3-methylnaphthalene-1,4-dione
PubChem CID54671543
Molecular FormulaC18H13BrO3
Molecular Weight357.20 g/mol
Exact Mass356.00
IUPAC Name2-[(4-bromophenyl)-hydroxymethyl]-3-methylnaphthalene-1,4-dione
SMILESCC1=C(C(O)c2ccc(Br)cc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H13BrO3/c1-10-15(17(21)11-6-8-12(19)9-7-11)18(22)14-5-3-2-4-13(14)16(10)20/h2-9,17,21H,1H3
InChIKeySLWHDYPECDEHIE-UHFFFAOYSA-N
XLogP3.88
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(4-bromophenyl)-hydroxymethyl]-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)-hydroxymethyl]-3-methylnaphthalene-1,4-dione?
The IUPAC name of 2-[(4-bromophenyl)-hydroxymethyl]-3-methylnaphthalene-1,4-dione (CID 54671543) is 2-[(4-bromophenyl)-hydroxymethyl]-3-methylnaphthalene-1,4-dione.
What is the SMILES notation for 2-[(4-bromophenyl)-hydroxymethyl]-3-methylnaphthalene-1,4-dione?
The canonical SMILES for 2-[(4-bromophenyl)-hydroxymethyl]-3-methylnaphthalene-1,4-dione is CC1=C(C(O)c2ccc(Br)cc2)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(4-bromophenyl)-hydroxymethyl]-3-methylnaphthalene-1,4-dione?
The InChIKey is SLWHDYPECDEHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrO3/c1-10-15(17(21)11-6-8-12(19)9-7-11)18(22)14-5-3-2-4-13(14)16(10)20/h2-9,17,21H,1H3.
What are the key properties of 2-[(4-bromophenyl)-hydroxymethyl]-3-methylnaphthalene-1,4-dione?
2-[(4-bromophenyl)-hydroxymethyl]-3-methylnaphthalene-1,4-dione has a molecular weight of 357.20 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)-hydroxymethyl]-3-methylnaphthalene-1,4-dione is sourced from PubChem (CID 54671543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).