6-hydroxy-4-methyl-5-[2-(2-nitrophenoxy)acetyl]-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile

C21H23N3O7 — CID 19117357

IUPAC6-hydroxy-4-methyl-5-[2-(2-nitrophenoxy)acetyl]-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
SMILESCc1c(C(=O)COc2ccccc2[N+](=O)[O-])c(O)n(CCCOC(C)C)c(=O)c1C#N
InChIInChI=1S/C21H23N3O7/c1-13(2)30-10-6-9-23-20(26)15(11-22)14(3)19(21(23)27)17(25)12-31-18-8-5-4-7-16(18)24(28)29/h4-5,7-8,13,27H,6,9-10,12H2,1-3H3
InChIKeyIAXSZSOTMKAJSP-UHFFFAOYSA-N
MW429.43 g/mol
LogP2.72
Rot. Bonds10

About 6-hydroxy-4-methyl-5-[2-(2-nitrophenoxy)acetyl]-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile

6-hydroxy-4-methyl-5-[2-(2-nitrophenoxy)acetyl]-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile (PubChem CID 19117357) has the molecular formula C21H23N3O7 and a molecular weight of 429.43 g/mol. Its IUPAC name is 6-hydroxy-4-methyl-5-[2-(2-nitrophenoxy)acetyl]-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-hydroxy-4-methyl-5-[2-(2-nitrophenoxy)acetyl]-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
PubChem CID19117357
Molecular FormulaC21H23N3O7
Molecular Weight429.43 g/mol
Exact Mass429.15
IUPAC Name6-hydroxy-4-methyl-5-[2-(2-nitrophenoxy)acetyl]-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
SMILESCc1c(C(=O)COc2ccccc2[N+](=O)[O-])c(O)n(CCCOC(C)C)c(=O)c1C#N
InChIInChI=1S/C21H23N3O7/c1-13(2)30-10-6-9-23-20(26)15(11-22)14(3)19(21(23)27)17(25)12-31-18-8-5-4-7-16(18)24(28)29/h4-5,7-8,13,27H,6,9-10,12H2,1-3H3
InChIKeyIAXSZSOTMKAJSP-UHFFFAOYSA-N
XLogP2.72
TPSA144.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)-5-[2-(4-propan-2-ylphenoxy)acetyl]pyridine-3-carbonitrile
CID 19117423
5-[2-(4-chlorophenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
CID 19117352
6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxo-5-(2-phenoxyacetyl)pyridine-3-carbonitrile
CID 19117086
5-(4-bromobenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
CID 19117350
5-[2-(2-chlorophenoxy)propanoyl]-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19117275
5-[2-(2,6-dimethylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile
CID 19115507
6-hydroxy-4-methyl-5-[2-(2-methylphenoxy)acetyl]-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile
CID 19117628
5-[2-(2-chlorophenoxy)acetyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19117782
5-[2-(4-ethylphenoxy)acetyl]-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118761
5-[2-(2,4-dichlorophenoxy)acetyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile
CID 19114955
5-(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
CID 19117446
6-hydroxy-4-methyl-5-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]-2-oxo-1-propan-2-ylpyridine-3-carbonitrile
CID 19115818

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-4-methyl-5-[2-(2-nitrophenoxy)acetyl]-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile?
The IUPAC name of 6-hydroxy-4-methyl-5-[2-(2-nitrophenoxy)acetyl]-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile (CID 19117357) is 6-hydroxy-4-methyl-5-[2-(2-nitrophenoxy)acetyl]-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-hydroxy-4-methyl-5-[2-(2-nitrophenoxy)acetyl]-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-hydroxy-4-methyl-5-[2-(2-nitrophenoxy)acetyl]-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile is Cc1c(C(=O)COc2ccccc2[N+](=O)[O-])c(O)n(CCCOC(C)C)c(=O)c1C#N.
What is the InChIKey of 6-hydroxy-4-methyl-5-[2-(2-nitrophenoxy)acetyl]-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile?
The InChIKey is IAXSZSOTMKAJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O7/c1-13(2)30-10-6-9-23-20(26)15(11-22)14(3)19(21(23)27)17(25)12-31-18-8-5-4-7-16(18)24(28)29/h4-5,7-8,13,27H,6,9-10,12H2,1-3H3.
What are the key properties of 6-hydroxy-4-methyl-5-[2-(2-nitrophenoxy)acetyl]-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile?
6-hydroxy-4-methyl-5-[2-(2-nitrophenoxy)acetyl]-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile has a molecular weight of 429.43 g/mol, XLogP of 2.72, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4-methyl-5-[2-(2-nitrophenoxy)acetyl]-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile is sourced from PubChem (CID 19117357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).