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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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).