6-hydroxy-4-methyl-1-(2-methylpropyl)-5-(2-nitrobenzoyl)-2-oxopyridine-3-carbonitrile

C18H17N3O5 — CID 19116038

IUPAC6-hydroxy-4-methyl-1-(2-methylpropyl)-5-(2-nitrobenzoyl)-2-oxopyridine-3-carbonitrile
SMILESCc1c(C(=O)c2ccccc2[N+](=O)[O-])c(O)n(CC(C)C)c(=O)c1C#N
InChIInChI=1S/C18H17N3O5/c1-10(2)9-20-17(23)13(8-19)11(3)15(18(20)24)16(22)12-6-4-5-7-14(12)21(25)26/h4-7,10,24H,9H2,1-3H3
InChIKeyLOTJLUROWCQSRL-UHFFFAOYSA-N
MW355.35 g/mol
LogP2.53
Rot. Bonds5

About 6-hydroxy-4-methyl-1-(2-methylpropyl)-5-(2-nitrobenzoyl)-2-oxopyridine-3-carbonitrile

6-hydroxy-4-methyl-1-(2-methylpropyl)-5-(2-nitrobenzoyl)-2-oxopyridine-3-carbonitrile (PubChem CID 19116038) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is 6-hydroxy-4-methyl-1-(2-methylpropyl)-5-(2-nitrobenzoyl)-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name6-hydroxy-4-methyl-1-(2-methylpropyl)-5-(2-nitrobenzoyl)-2-oxopyridine-3-carbonitrile
PubChem CID19116038
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Name6-hydroxy-4-methyl-1-(2-methylpropyl)-5-(2-nitrobenzoyl)-2-oxopyridine-3-carbonitrile
SMILESCc1c(C(=O)c2ccccc2[N+](=O)[O-])c(O)n(CC(C)C)c(=O)c1C#N
InChIInChI=1S/C18H17N3O5/c1-10(2)9-20-17(23)13(8-19)11(3)15(18(20)24)16(22)12-6-4-5-7-14(12)21(25)26/h4-7,10,24H,9H2,1-3H3
InChIKeyLOTJLUROWCQSRL-UHFFFAOYSA-N
XLogP2.53
TPSA126.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

6-hydroxy-4-methyl-5-(3-methylbenzoyl)-1-(2-methylpropyl)-2-oxopyridine-3-carbonitrile
CID 19116003
5-(4-tert-butylbenzoyl)-6-hydroxy-4-methyl-1-(2-methylpropyl)-2-oxopyridine-3-carbonitrile
CID 19116005
6-hydroxy-4-methyl-5-(2-methylpropanoyl)-1-(2-methylpropyl)-2-oxopyridine-3-carbonitrile
CID 19116072
6-hydroxy-4-methyl-1-(2-methylpropyl)-2-oxo-5-(2-phenoxyacetyl)pyridine-3-carbonitrile
CID 19116016
6-hydroxy-4-methyl-5-(3-methylbutanoyl)-1-(2-methylpropyl)-2-oxopyridine-3-carbonitrile
CID 19116073
6-hydroxy-1,4-dimethyl-5-(2-methylbenzoyl)-2-oxopyridine-3-carbonitrile
CID 19114939
6-hydroxy-4-methyl-5-(naphthalene-1-carbonyl)-2-oxo-1-prop-2-enylpyridine-3-carbonitrile
CID 19115657
6-hydroxy-4-methyl-5-(2-methylbenzoyl)-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 19116806
6-hydroxy-4-methyl-5-[2-(2-nitrophenoxy)acetyl]-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
CID 19117357
5-(3,4-dichloro-1-benzothiophene-2-carbonyl)-6-hydroxy-4-methyl-1-(2-methylpropyl)-2-oxopyridine-3-carbonitrile
CID 19116031
5-[2-(2-fluorophenoxy)butanoyl]-6-hydroxy-4-methyl-1-(2-methylpropyl)-2-oxopyridine-3-carbonitrile
CID 19116082
5-[(2,4-dinitrophenyl)diazenyl]-2-hydroxy-4-methyl-1-(2-methylpropyl)-6-oxopyridine-3-carbonitrile
CID 135835239

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-4-methyl-1-(2-methylpropyl)-5-(2-nitrobenzoyl)-2-oxopyridine-3-carbonitrile?
The IUPAC name of 6-hydroxy-4-methyl-1-(2-methylpropyl)-5-(2-nitrobenzoyl)-2-oxopyridine-3-carbonitrile (CID 19116038) is 6-hydroxy-4-methyl-1-(2-methylpropyl)-5-(2-nitrobenzoyl)-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 6-hydroxy-4-methyl-1-(2-methylpropyl)-5-(2-nitrobenzoyl)-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 6-hydroxy-4-methyl-1-(2-methylpropyl)-5-(2-nitrobenzoyl)-2-oxopyridine-3-carbonitrile is Cc1c(C(=O)c2ccccc2[N+](=O)[O-])c(O)n(CC(C)C)c(=O)c1C#N.
What is the InChIKey of 6-hydroxy-4-methyl-1-(2-methylpropyl)-5-(2-nitrobenzoyl)-2-oxopyridine-3-carbonitrile?
The InChIKey is LOTJLUROWCQSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5/c1-10(2)9-20-17(23)13(8-19)11(3)15(18(20)24)16(22)12-6-4-5-7-14(12)21(25)26/h4-7,10,24H,9H2,1-3H3.
What are the key properties of 6-hydroxy-4-methyl-1-(2-methylpropyl)-5-(2-nitrobenzoyl)-2-oxopyridine-3-carbonitrile?
6-hydroxy-4-methyl-1-(2-methylpropyl)-5-(2-nitrobenzoyl)-2-oxopyridine-3-carbonitrile has a molecular weight of 355.35 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4-methyl-1-(2-methylpropyl)-5-(2-nitrobenzoyl)-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 19116038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).