4-(3,5-dimethylphenoxy)-5-ethyl-6-methyl-3-nitro-1H-pyridin-2-one

C16H18N2O4 — CID 3011694

IUPAC4-(3,5-dimethylphenoxy)-5-ethyl-6-methyl-3-nitro-1H-pyridin-2-one
SMILESCCc1c(C)[nH]c(=O)c([N+](=O)[O-])c1Oc1cc(C)cc(C)c1
InChIInChI=1S/C16H18N2O4/c1-5-13-11(4)17-16(19)14(18(20)21)15(13)22-12-7-9(2)6-10(3)8-12/h6-8H,5H2,1-4H3,(H,17,19)
InChIKeyZDTUOEWZOMNULL-UHFFFAOYSA-N
MW302.33 g/mol
LogP3.56
Rot. Bonds4

About 4-(3,5-dimethylphenoxy)-5-ethyl-6-methyl-3-nitro-1H-pyridin-2-one

4-(3,5-dimethylphenoxy)-5-ethyl-6-methyl-3-nitro-1H-pyridin-2-one (PubChem CID 3011694) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 4-(3,5-dimethylphenoxy)-5-ethyl-6-methyl-3-nitro-1H-pyridin-2-one.

Molecular Properties

Compound Name4-(3,5-dimethylphenoxy)-5-ethyl-6-methyl-3-nitro-1H-pyridin-2-one
PubChem CID3011694
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name4-(3,5-dimethylphenoxy)-5-ethyl-6-methyl-3-nitro-1H-pyridin-2-one
SMILESCCc1c(C)[nH]c(=O)c([N+](=O)[O-])c1Oc1cc(C)cc(C)c1
InChIInChI=1S/C16H18N2O4/c1-5-13-11(4)17-16(19)14(18(20)21)15(13)22-12-7-9(2)6-10(3)8-12/h6-8H,5H2,1-4H3,(H,17,19)
InChIKeyZDTUOEWZOMNULL-UHFFFAOYSA-N
XLogP3.56
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.56
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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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylphenoxy)-5-ethyl-6-methyl-3-nitro-1H-pyridin-2-one?
The IUPAC name of 4-(3,5-dimethylphenoxy)-5-ethyl-6-methyl-3-nitro-1H-pyridin-2-one (CID 3011694) is 4-(3,5-dimethylphenoxy)-5-ethyl-6-methyl-3-nitro-1H-pyridin-2-one.
What is the SMILES notation for 4-(3,5-dimethylphenoxy)-5-ethyl-6-methyl-3-nitro-1H-pyridin-2-one?
The canonical SMILES for 4-(3,5-dimethylphenoxy)-5-ethyl-6-methyl-3-nitro-1H-pyridin-2-one is CCc1c(C)[nH]c(=O)c([N+](=O)[O-])c1Oc1cc(C)cc(C)c1.
What is the InChIKey of 4-(3,5-dimethylphenoxy)-5-ethyl-6-methyl-3-nitro-1H-pyridin-2-one?
The InChIKey is ZDTUOEWZOMNULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-5-13-11(4)17-16(19)14(18(20)21)15(13)22-12-7-9(2)6-10(3)8-12/h6-8H,5H2,1-4H3,(H,17,19).
What are the key properties of 4-(3,5-dimethylphenoxy)-5-ethyl-6-methyl-3-nitro-1H-pyridin-2-one?
4-(3,5-dimethylphenoxy)-5-ethyl-6-methyl-3-nitro-1H-pyridin-2-one has a molecular weight of 302.33 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylphenoxy)-5-ethyl-6-methyl-3-nitro-1H-pyridin-2-one is sourced from PubChem (CID 3011694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).