7-bromo-6-(4-methoxyphenyl)-2-methylquinoline-5,8-dione

C17H12BrNO3 — CID 162395499

IUPAC7-bromo-6-(4-methoxyphenyl)-2-methylquinoline-5,8-dione
SMILESCOc1ccc(C2=C(Br)C(=O)c3nc(C)ccc3C2=O)cc1
InChIInChI=1S/C17H12BrNO3/c1-9-3-8-12-15(19-9)17(21)14(18)13(16(12)20)10-4-6-11(22-2)7-5-10/h3-8H,1-2H3
InChIKeyOZVKBACGDQIZDW-UHFFFAOYSA-N
MW358.19 g/mol
LogP3.58
Rot. Bonds2

About 7-bromo-6-(4-methoxyphenyl)-2-methylquinoline-5,8-dione

7-bromo-6-(4-methoxyphenyl)-2-methylquinoline-5,8-dione (PubChem CID 162395499) has the molecular formula C17H12BrNO3 and a molecular weight of 358.19 g/mol. Its IUPAC name is 7-bromo-6-(4-methoxyphenyl)-2-methylquinoline-5,8-dione.

Molecular Properties

Compound Name7-bromo-6-(4-methoxyphenyl)-2-methylquinoline-5,8-dione
PubChem CID162395499
Molecular FormulaC17H12BrNO3
Molecular Weight358.19 g/mol
Exact Mass357.00
IUPAC Name7-bromo-6-(4-methoxyphenyl)-2-methylquinoline-5,8-dione
SMILESCOc1ccc(C2=C(Br)C(=O)c3nc(C)ccc3C2=O)cc1
InChIInChI=1S/C17H12BrNO3/c1-9-3-8-12-15(19-9)17(21)14(18)13(16(12)20)10-4-6-11(22-2)7-5-10/h3-8H,1-2H3
InChIKeyOZVKBACGDQIZDW-UHFFFAOYSA-N
XLogP3.58
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-(4-methoxyphenyl)-2-methylquinoline-5,8-dione?
The IUPAC name of 7-bromo-6-(4-methoxyphenyl)-2-methylquinoline-5,8-dione (CID 162395499) is 7-bromo-6-(4-methoxyphenyl)-2-methylquinoline-5,8-dione.
What is the SMILES notation for 7-bromo-6-(4-methoxyphenyl)-2-methylquinoline-5,8-dione?
The canonical SMILES for 7-bromo-6-(4-methoxyphenyl)-2-methylquinoline-5,8-dione is COc1ccc(C2=C(Br)C(=O)c3nc(C)ccc3C2=O)cc1.
What is the InChIKey of 7-bromo-6-(4-methoxyphenyl)-2-methylquinoline-5,8-dione?
The InChIKey is OZVKBACGDQIZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNO3/c1-9-3-8-12-15(19-9)17(21)14(18)13(16(12)20)10-4-6-11(22-2)7-5-10/h3-8H,1-2H3.
What are the key properties of 7-bromo-6-(4-methoxyphenyl)-2-methylquinoline-5,8-dione?
7-bromo-6-(4-methoxyphenyl)-2-methylquinoline-5,8-dione has a molecular weight of 358.19 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-(4-methoxyphenyl)-2-methylquinoline-5,8-dione is sourced from PubChem (CID 162395499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).