2-acetyl-3-(4-bromophenyl)naphthalene-1,4-dione

C18H11BrO3 — CID 1072148

IUPAC2-acetyl-3-(4-bromophenyl)naphthalene-1,4-dione
SMILESCC(=O)C1=C(c2ccc(Br)cc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H11BrO3/c1-10(20)15-16(11-6-8-12(19)9-7-11)18(22)14-5-3-2-4-13(14)17(15)21/h2-9H,1H3
InChIKeyAIFGMUQKEOBNOJ-UHFFFAOYSA-N
MW355.19 g/mol
LogP3.87
Rot. Bonds2

About 2-acetyl-3-(4-bromophenyl)naphthalene-1,4-dione

2-acetyl-3-(4-bromophenyl)naphthalene-1,4-dione (PubChem CID 1072148) has the molecular formula C18H11BrO3 and a molecular weight of 355.19 g/mol. Its IUPAC name is 2-acetyl-3-(4-bromophenyl)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-acetyl-3-(4-bromophenyl)naphthalene-1,4-dione
PubChem CID1072148
Molecular FormulaC18H11BrO3
Molecular Weight355.19 g/mol
Exact Mass353.99
IUPAC Name2-acetyl-3-(4-bromophenyl)naphthalene-1,4-dione
SMILESCC(=O)C1=C(c2ccc(Br)cc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H11BrO3/c1-10(20)15-16(11-6-8-12(19)9-7-11)18(22)14-5-3-2-4-13(14)17(15)21/h2-9H,1H3
InChIKeyAIFGMUQKEOBNOJ-UHFFFAOYSA-N
XLogP3.87
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.19
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-(2-bromoacetyl)-3-(4-bromophenyl)naphthalene-1,4-dione
CID 1072150
3-acetyl-4-methyl-2,5-diphenylcyclopenta-2,4-dien-1-one
CID 14170822
2-[4-bis(4-bromophenyl)phosphanylphenyl]-3-chloronaphthalene-1,4-dione
CID 102039875
2-(4-methylphenyl)-3-[3-(4-methylphenyl)-1,4-dioxonaphthalen-2-yl]naphthalene-1,4-dione
CID 141466102
3,4-bis(4-bromophenyl)-2,5-diphenylcyclopenta-2,4-dien-1-one
CID 3106868
2-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one
CID 135441617
3-(4-bromoanilino)-2-phenylinden-1-one
CID 5224479
methyl 1-(4-methylphenyl)-3-oxoindene-2-carboxylate
CID 139991496
2-[4-(1-oxo-3-phenylinden-2-yl)phenyl]-3-phenylinden-1-one
CID 56589911
1-[2-(4-bromophenyl)-6-methoxyphenyl]ethanone
CID 132510284
2-(4-bromophenyl)indol-3-one
CID 2312809
3-acetyl-1-(4-bromophenyl)-2-methylbenzo[f]indole-4,9-dione
CID 72702296

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3-(4-bromophenyl)naphthalene-1,4-dione?
The IUPAC name of 2-acetyl-3-(4-bromophenyl)naphthalene-1,4-dione (CID 1072148) is 2-acetyl-3-(4-bromophenyl)naphthalene-1,4-dione.
What is the SMILES notation for 2-acetyl-3-(4-bromophenyl)naphthalene-1,4-dione?
The canonical SMILES for 2-acetyl-3-(4-bromophenyl)naphthalene-1,4-dione is CC(=O)C1=C(c2ccc(Br)cc2)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-acetyl-3-(4-bromophenyl)naphthalene-1,4-dione?
The InChIKey is AIFGMUQKEOBNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrO3/c1-10(20)15-16(11-6-8-12(19)9-7-11)18(22)14-5-3-2-4-13(14)17(15)21/h2-9H,1H3.
What are the key properties of 2-acetyl-3-(4-bromophenyl)naphthalene-1,4-dione?
2-acetyl-3-(4-bromophenyl)naphthalene-1,4-dione has a molecular weight of 355.19 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3-(4-bromophenyl)naphthalene-1,4-dione is sourced from PubChem (CID 1072148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).