1-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile

C15H18N4O4 — CID 8632247

IUPAC1-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)Cn1cc([N+](=O)[O-])cc(C#N)c1=O
InChIInChI=1S/C15H18N4O4/c1-10-4-3-5-11(2)18(10)14(20)9-17-8-13(19(22)23)6-12(7-16)15(17)21/h6,8,10-11H,3-5,9H2,1-2H3/t10-,11+
InChIKeyQRRDABZKGGRERD-PHIMTYICSA-N
MW318.33 g/mol
LogP1.42
Rot. Bonds3

About 1-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile

1-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile (PubChem CID 8632247) has the molecular formula C15H18N4O4 and a molecular weight of 318.33 g/mol. Its IUPAC name is 1-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile
PubChem CID8632247
Molecular FormulaC15H18N4O4
Molecular Weight318.33 g/mol
Exact Mass318.13
IUPAC Name1-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)Cn1cc([N+](=O)[O-])cc(C#N)c1=O
InChIInChI=1S/C15H18N4O4/c1-10-4-3-5-11(2)18(10)14(20)9-17-8-13(19(22)23)6-12(7-16)15(17)21/h6,8,10-11H,3-5,9H2,1-2H3/t10-,11+
InChIKeyQRRDABZKGGRERD-PHIMTYICSA-N
XLogP1.42
TPSA109.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-chloro-1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-5-nitropyridin-2-one
CID 71875208
1-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile
CID 8632437
2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-[(2R)-pentan-2-yl]acetamide
CID 8632311
1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]indole-3-carbonitrile
CID 3145522
1-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile
CID 8632336
1-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile
CID 55733151
2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 55402922
5-nitro-2-oxo-1-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]pyridine-3-carbonitrile
CID 8632551
2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-(cyclohexen-1-yl)-N-ethylacetamide
CID 8632561
2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 8632328
1-[[(1S)-2,2-dichlorocyclopropyl]methyl]-5-nitro-2-oxopyridine-3-carbonitrile
CID 26263651
2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-(2-ethyl-6-methylphenyl)acetamide
CID 8632294

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile (CID 8632247) is 1-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile is C[C@@H]1CCC[C@H](C)N1C(=O)Cn1cc([N+](=O)[O-])cc(C#N)c1=O.
What is the InChIKey of 1-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile?
The InChIKey is QRRDABZKGGRERD-PHIMTYICSA-N. The full InChI is InChI=1S/C15H18N4O4/c1-10-4-3-5-11(2)18(10)14(20)9-17-8-13(19(22)23)6-12(7-16)15(17)21/h6,8,10-11H,3-5,9H2,1-2H3/t10-,11+.
What are the key properties of 1-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile?
1-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile has a molecular weight of 318.33 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 8632247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).