6-bromo-3-chloro-5-fluoro-2-methyl-1H-quinolin-4-one;6-bromo-3-chloro-7-fluoro-2-methyl-1H-quinolin-4-one

C20H12Br2Cl2F2N2O2 — CID 158216445

IUPAC6-bromo-3-chloro-5-fluoro-2-methyl-1H-quinolin-4-one;6-bromo-3-chloro-7-fluoro-2-methyl-1H-quinolin-4-one
SMILESCc1[nH]c2cc(F)c(Br)cc2c(=O)c1Cl.Cc1[nH]c2ccc(Br)c(F)c2c(=O)c1Cl
InChIInChI=1S/2C10H6BrClFNO/c1-4-9(12)10(15)5-2-6(11)7(13)3-8(5)14-4;1-4-8(12)10(15)7-6(14-4)3-2-5(11)9(7)13/h2*2-3H,1H3,(H,14,15)
InChIKeyGCSCYKDUVXKUEA-UHFFFAOYSA-N
MW581.04 g/mol
LogP6.78
Rot. Bonds

About 6-bromo-3-chloro-5-fluoro-2-methyl-1H-quinolin-4-one;6-bromo-3-chloro-7-fluoro-2-methyl-1H-quinolin-4-one

6-bromo-3-chloro-5-fluoro-2-methyl-1H-quinolin-4-one;6-bromo-3-chloro-7-fluoro-2-methyl-1H-quinolin-4-one (PubChem CID 158216445) has the molecular formula C20H12Br2Cl2F2N2O2 and a molecular weight of 581.04 g/mol. Its IUPAC name is 6-bromo-3-chloro-5-fluoro-2-methyl-1H-quinolin-4-one;6-bromo-3-chloro-7-fluoro-2-methyl-1H-quinolin-4-one.

Molecular Properties

Compound Name6-bromo-3-chloro-5-fluoro-2-methyl-1H-quinolin-4-one;6-bromo-3-chloro-7-fluoro-2-methyl-1H-quinolin-4-one
PubChem CID158216445
Molecular FormulaC20H12Br2Cl2F2N2O2
Molecular Weight581.04 g/mol
Exact Mass577.86
IUPAC Name6-bromo-3-chloro-5-fluoro-2-methyl-1H-quinolin-4-one;6-bromo-3-chloro-7-fluoro-2-methyl-1H-quinolin-4-one
SMILESCc1[nH]c2cc(F)c(Br)cc2c(=O)c1Cl.Cc1[nH]c2ccc(Br)c(F)c2c(=O)c1Cl
InChIInChI=1S/2C10H6BrClFNO/c1-4-9(12)10(15)5-2-6(11)7(13)3-8(5)14-4;1-4-8(12)10(15)7-6(14-4)3-2-5(11)9(7)13/h2*2-3H,1H3,(H,14,15)
InChIKeyGCSCYKDUVXKUEA-UHFFFAOYSA-N
XLogP6.78
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.04
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-chloro-5-fluoro-2-methyl-1H-quinolin-4-one;6-bromo-3-chloro-7-fluoro-2-methyl-1H-quinolin-4-one?
The IUPAC name of 6-bromo-3-chloro-5-fluoro-2-methyl-1H-quinolin-4-one;6-bromo-3-chloro-7-fluoro-2-methyl-1H-quinolin-4-one (CID 158216445) is 6-bromo-3-chloro-5-fluoro-2-methyl-1H-quinolin-4-one;6-bromo-3-chloro-7-fluoro-2-methyl-1H-quinolin-4-one.
What is the SMILES notation for 6-bromo-3-chloro-5-fluoro-2-methyl-1H-quinolin-4-one;6-bromo-3-chloro-7-fluoro-2-methyl-1H-quinolin-4-one?
The canonical SMILES for 6-bromo-3-chloro-5-fluoro-2-methyl-1H-quinolin-4-one;6-bromo-3-chloro-7-fluoro-2-methyl-1H-quinolin-4-one is Cc1[nH]c2cc(F)c(Br)cc2c(=O)c1Cl.Cc1[nH]c2ccc(Br)c(F)c2c(=O)c1Cl.
What is the InChIKey of 6-bromo-3-chloro-5-fluoro-2-methyl-1H-quinolin-4-one;6-bromo-3-chloro-7-fluoro-2-methyl-1H-quinolin-4-one?
The InChIKey is GCSCYKDUVXKUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H6BrClFNO/c1-4-9(12)10(15)5-2-6(11)7(13)3-8(5)14-4;1-4-8(12)10(15)7-6(14-4)3-2-5(11)9(7)13/h2*2-3H,1H3,(H,14,15).
What are the key properties of 6-bromo-3-chloro-5-fluoro-2-methyl-1H-quinolin-4-one;6-bromo-3-chloro-7-fluoro-2-methyl-1H-quinolin-4-one?
6-bromo-3-chloro-5-fluoro-2-methyl-1H-quinolin-4-one;6-bromo-3-chloro-7-fluoro-2-methyl-1H-quinolin-4-one has a molecular weight of 581.04 g/mol, XLogP of 6.78, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-chloro-5-fluoro-2-methyl-1H-quinolin-4-one;6-bromo-3-chloro-7-fluoro-2-methyl-1H-quinolin-4-one is sourced from PubChem (CID 158216445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).