5-[3-(4-bromophenyl)-3-(4-chloro-2-methylphenyl)-1-nitrosopropyl]-1-methylpyridin-2-one

C22H20BrClN2O2 — CID 123816018

IUPAC5-[3-(4-bromophenyl)-3-(4-chloro-2-methylphenyl)-1-nitrosopropyl]-1-methylpyridin-2-one
SMILESCc1cc(Cl)ccc1C(CC(N=O)c1ccc(=O)n(C)c1)c1ccc(Br)cc1
InChIInChI=1S/C22H20BrClN2O2/c1-14-11-18(24)8-9-19(14)20(15-3-6-17(23)7-4-15)12-21(25-28)16-5-10-22(27)26(2)13-16/h3-11,13,20-21H,12H2,1-2H3
InChIKeyWFBBFWQTFXOCAO-UHFFFAOYSA-N
MW459.77 g/mol
LogP6.14
Rot. Bonds6

About 5-[3-(4-bromophenyl)-3-(4-chloro-2-methylphenyl)-1-nitrosopropyl]-1-methylpyridin-2-one

5-[3-(4-bromophenyl)-3-(4-chloro-2-methylphenyl)-1-nitrosopropyl]-1-methylpyridin-2-one (PubChem CID 123816018) has the molecular formula C22H20BrClN2O2 and a molecular weight of 459.77 g/mol. Its IUPAC name is 5-[3-(4-bromophenyl)-3-(4-chloro-2-methylphenyl)-1-nitrosopropyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[3-(4-bromophenyl)-3-(4-chloro-2-methylphenyl)-1-nitrosopropyl]-1-methylpyridin-2-one
PubChem CID123816018
Molecular FormulaC22H20BrClN2O2
Molecular Weight459.77 g/mol
Exact Mass458.04
IUPAC Name5-[3-(4-bromophenyl)-3-(4-chloro-2-methylphenyl)-1-nitrosopropyl]-1-methylpyridin-2-one
SMILESCc1cc(Cl)ccc1C(CC(N=O)c1ccc(=O)n(C)c1)c1ccc(Br)cc1
InChIInChI=1S/C22H20BrClN2O2/c1-14-11-18(24)8-9-19(14)20(15-3-6-17(23)7-4-15)12-21(25-28)16-5-10-22(27)26(2)13-16/h3-11,13,20-21H,12H2,1-2H3
InChIKeyWFBBFWQTFXOCAO-UHFFFAOYSA-N
XLogP6.14
TPSA51.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.77
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3R)-3-(4-bromophenyl)-3-(4-fluoro-2-methylphenyl)-1-nitrosopropyl]-1-methylpyridin-2-one
CID 123329454
4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]benzenesulfonamide
CID 123728495
4-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]phenoxy]butanoic acid
CID 123142818
[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]-2-fluorophenyl] methanesulfonate
CID 123765067
3-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-nitrosopropyl]phenoxy]benzoic acid
CID 123563080
3-(4-bromophenyl)-3-(4-chloro-2-methylphenyl)-1-(1-methyl-2H-pyridin-5-yl)propan-1-one
CID 141325095
4-[3-(4-bromophenyl)-3-(2-methylphenyl)-1-nitrosopropyl]-2-methylpyridine
CID 91898731
4-[4-[(3E)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]benzonitrile
CID 58043287
4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-N-(2,3-dihydroxypropyl)benzamide
CID 66668534
5-[(Z)-C-[2-(4-chloro-2-methylphenyl)-2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one
CID 86661135
(3R)-3-(4-bromophenyl)-3-(4-chloro-2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one
CID 66666343
4-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-2H-pyridin-5-yl)-3-nitrosopropyl]-2-fluorophenoxy]butanoic acid
CID 123140185

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-bromophenyl)-3-(4-chloro-2-methylphenyl)-1-nitrosopropyl]-1-methylpyridin-2-one?
The IUPAC name of 5-[3-(4-bromophenyl)-3-(4-chloro-2-methylphenyl)-1-nitrosopropyl]-1-methylpyridin-2-one (CID 123816018) is 5-[3-(4-bromophenyl)-3-(4-chloro-2-methylphenyl)-1-nitrosopropyl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[3-(4-bromophenyl)-3-(4-chloro-2-methylphenyl)-1-nitrosopropyl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[3-(4-bromophenyl)-3-(4-chloro-2-methylphenyl)-1-nitrosopropyl]-1-methylpyridin-2-one is Cc1cc(Cl)ccc1C(CC(N=O)c1ccc(=O)n(C)c1)c1ccc(Br)cc1.
What is the InChIKey of 5-[3-(4-bromophenyl)-3-(4-chloro-2-methylphenyl)-1-nitrosopropyl]-1-methylpyridin-2-one?
The InChIKey is WFBBFWQTFXOCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrClN2O2/c1-14-11-18(24)8-9-19(14)20(15-3-6-17(23)7-4-15)12-21(25-28)16-5-10-22(27)26(2)13-16/h3-11,13,20-21H,12H2,1-2H3.
What are the key properties of 5-[3-(4-bromophenyl)-3-(4-chloro-2-methylphenyl)-1-nitrosopropyl]-1-methylpyridin-2-one?
5-[3-(4-bromophenyl)-3-(4-chloro-2-methylphenyl)-1-nitrosopropyl]-1-methylpyridin-2-one has a molecular weight of 459.77 g/mol, XLogP of 6.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-bromophenyl)-3-(4-chloro-2-methylphenyl)-1-nitrosopropyl]-1-methylpyridin-2-one is sourced from PubChem (CID 123816018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).