2,6-dimethyl-3-nitro-5-(4-phenoxyphenyl)-1H-pyridin-4-one

C19H16N2O4 — CID 44529207

IUPAC2,6-dimethyl-3-nitro-5-(4-phenoxyphenyl)-1H-pyridin-4-one
SMILESCc1[nH]c(C)c([N+](=O)[O-])c(=O)c1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C19H16N2O4/c1-12-17(19(22)18(21(23)24)13(2)20-12)14-8-10-16(11-9-14)25-15-6-4-3-5-7-15/h3-11H,1-2H3,(H,20,22)
InChIKeyJABJGZGOBODTHP-UHFFFAOYSA-N
MW336.35 g/mol
LogP4.36
Rot. Bonds4

About 2,6-dimethyl-3-nitro-5-(4-phenoxyphenyl)-1H-pyridin-4-one

2,6-dimethyl-3-nitro-5-(4-phenoxyphenyl)-1H-pyridin-4-one (PubChem CID 44529207) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is 2,6-dimethyl-3-nitro-5-(4-phenoxyphenyl)-1H-pyridin-4-one.

Molecular Properties

Compound Name2,6-dimethyl-3-nitro-5-(4-phenoxyphenyl)-1H-pyridin-4-one
PubChem CID44529207
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name2,6-dimethyl-3-nitro-5-(4-phenoxyphenyl)-1H-pyridin-4-one
SMILESCc1[nH]c(C)c([N+](=O)[O-])c(=O)c1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C19H16N2O4/c1-12-17(19(22)18(21(23)24)13(2)20-12)14-8-10-16(11-9-14)25-15-6-4-3-5-7-15/h3-11H,1-2H3,(H,20,22)
InChIKeyJABJGZGOBODTHP-UHFFFAOYSA-N
XLogP4.36
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-bromo-5-[4-(3-chlorophenoxy)phenyl]-2,6-dimethyl-1H-pyridin-4-one
CID 24858634
3-chloro-5-[4-(3,5-dichlorophenoxy)phenyl]-2,6-dimethyl-1H-pyridin-4-one
CID 44531206
ethane;2,3,6-trimethyl-5-nitro-1H-pyridin-4-one
CID 144663698
3-chloro-2,6-dimethyl-5-nitro-1H-pyridin-4-one
CID 536005
3,6-dimethyl-2-(4-phenoxyphenyl)aniline
CID 173271409
1-methyl-3-(4-nitrophenoxy)benzene
CID 16816
4-(4-methoxyphenyl)-2-methyl-5-nitro-N,6-diphenylpyridine-3-carboxamide
CID 171904998
ethane;1-methyl-4-(4-methylphenyl)benzene;phenoxybenzene
CID 142829586
5-nitro-4-N,6-N-bis(4-phenoxyphenyl)pyrimidine-4,6-diamine
CID 22538995
5-nitro-6-[2-(3-phenoxyphenyl)ethenyl]-1H-pyrimidine-2,4-dione
CID 2956513
1,2,3,4-tetranitro-5-(2,3,4,5,6-pentanitrophenyl)-6-phenylbenzene
CID 22253780
2-methyl-3-(6-phenoxy-3-pyridinyl)-5,6,7,8-tetrahydro-1H-quinolin-4-one
CID 155096214

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-3-nitro-5-(4-phenoxyphenyl)-1H-pyridin-4-one?
The IUPAC name of 2,6-dimethyl-3-nitro-5-(4-phenoxyphenyl)-1H-pyridin-4-one (CID 44529207) is 2,6-dimethyl-3-nitro-5-(4-phenoxyphenyl)-1H-pyridin-4-one.
What is the SMILES notation for 2,6-dimethyl-3-nitro-5-(4-phenoxyphenyl)-1H-pyridin-4-one?
The canonical SMILES for 2,6-dimethyl-3-nitro-5-(4-phenoxyphenyl)-1H-pyridin-4-one is Cc1[nH]c(C)c([N+](=O)[O-])c(=O)c1-c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2,6-dimethyl-3-nitro-5-(4-phenoxyphenyl)-1H-pyridin-4-one?
The InChIKey is JABJGZGOBODTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-12-17(19(22)18(21(23)24)13(2)20-12)14-8-10-16(11-9-14)25-15-6-4-3-5-7-15/h3-11H,1-2H3,(H,20,22).
What are the key properties of 2,6-dimethyl-3-nitro-5-(4-phenoxyphenyl)-1H-pyridin-4-one?
2,6-dimethyl-3-nitro-5-(4-phenoxyphenyl)-1H-pyridin-4-one has a molecular weight of 336.35 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-3-nitro-5-(4-phenoxyphenyl)-1H-pyridin-4-one is sourced from PubChem (CID 44529207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).