1-ethyl-6-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile

C17H16N4O4 — CID 135668889

IUPAC1-ethyl-6-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile
SMILESCCn1c(O)c(/C=N/c2ccc([N+](=O)[O-])cc2C)c(C)c(C#N)c1=O
InChIInChI=1S/C17H16N4O4/c1-4-20-16(22)13(8-18)11(3)14(17(20)23)9-19-15-6-5-12(21(24)25)7-10(15)2/h5-7,9,23H,4H2,1-3H3/b19-9+
InChIKeyFJBPJHSBAMBLJU-DJKKODMXSA-N
MW340.34 g/mol
LogP2.72
Rot. Bonds4

About 1-ethyl-6-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile

1-ethyl-6-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile (PubChem CID 135668889) has the molecular formula C17H16N4O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is 1-ethyl-6-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-ethyl-6-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile
PubChem CID135668889
Molecular FormulaC17H16N4O4
Molecular Weight340.34 g/mol
Exact Mass340.12
IUPAC Name1-ethyl-6-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile
SMILESCCn1c(O)c(/C=N/c2ccc([N+](=O)[O-])cc2C)c(C)c(C#N)c1=O
InChIInChI=1S/C17H16N4O4/c1-4-20-16(22)13(8-18)11(3)14(17(20)23)9-19-15-6-5-12(21(24)25)7-10(15)2/h5-7,9,23H,4H2,1-3H3/b19-9+
InChIKeyFJBPJHSBAMBLJU-DJKKODMXSA-N
XLogP2.72
TPSA121.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 1-ethyl-6-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-ethyl-6-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile (CID 135668889) is 1-ethyl-6-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-ethyl-6-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-ethyl-6-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile is CCn1c(O)c(/C=N/c2ccc([N+](=O)[O-])cc2C)c(C)c(C#N)c1=O.
What is the InChIKey of 1-ethyl-6-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile?
The InChIKey is FJBPJHSBAMBLJU-DJKKODMXSA-N. The full InChI is InChI=1S/C17H16N4O4/c1-4-20-16(22)13(8-18)11(3)14(17(20)23)9-19-15-6-5-12(21(24)25)7-10(15)2/h5-7,9,23H,4H2,1-3H3/b19-9+.
What are the key properties of 1-ethyl-6-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile?
1-ethyl-6-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile has a molecular weight of 340.34 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 135668889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).