3-(4-hydroxy-4-methylpiperidine-1-carbonyl)-5-nitro-1H-pyridin-2-one

C12H15N3O5 — CID 80719219

IUPAC3-(4-hydroxy-4-methylpiperidine-1-carbonyl)-5-nitro-1H-pyridin-2-one
SMILESCC1(O)CCN(C(=O)c2cc([N+](=O)[O-])c[nH]c2=O)CC1
InChIInChI=1S/C12H15N3O5/c1-12(18)2-4-14(5-3-12)11(17)9-6-8(15(19)20)7-13-10(9)16/h6-7,18H,2-5H2,1H3,(H,13,16)
InChIKeyFXMQBSCRAVAWQU-UHFFFAOYSA-N
MW281.27 g/mol
LogP0.27
Rot. Bonds2

About 3-(4-hydroxy-4-methylpiperidine-1-carbonyl)-5-nitro-1H-pyridin-2-one

3-(4-hydroxy-4-methylpiperidine-1-carbonyl)-5-nitro-1H-pyridin-2-one (PubChem CID 80719219) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is 3-(4-hydroxy-4-methylpiperidine-1-carbonyl)-5-nitro-1H-pyridin-2-one.

Molecular Properties

Compound Name3-(4-hydroxy-4-methylpiperidine-1-carbonyl)-5-nitro-1H-pyridin-2-one
PubChem CID80719219
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name3-(4-hydroxy-4-methylpiperidine-1-carbonyl)-5-nitro-1H-pyridin-2-one
SMILESCC1(O)CCN(C(=O)c2cc([N+](=O)[O-])c[nH]c2=O)CC1
InChIInChI=1S/C12H15N3O5/c1-12(18)2-4-14(5-3-12)11(17)9-6-8(15(19)20)7-13-10(9)16/h6-7,18H,2-5H2,1H3,(H,13,16)
InChIKeyFXMQBSCRAVAWQU-UHFFFAOYSA-N
XLogP0.27
TPSA116.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3-hydroxyazetidine-1-carbonyl)-5-nitro-1H-pyridin-2-one
CID 63106058
(4-hydroxy-4-methylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone
CID 80701880
(2-fluoro-5-nitrophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107404180
2-(4-hydroxy-4-methylpiperidin-1-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 81103306
(2,3-dichloro-5-nitrophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 107189653
(2-amino-5-nitrophenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 62930359
(3-amino-2-nitrophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 115549321
(2-amino-3-nitrophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 115696688
5-nitro-2-oxo-1H-pyridine-3-carbohydrazide
CID 43244604
3-(4-hydroxy-4-methylpiperidine-1-carbonyl)-6-methyl-1H-pyridin-2-one
CID 115696691
(2,3-dichloro-5-nitrophenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 107188786
(2,4-dihydroxyphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 81103134

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-4-methylpiperidine-1-carbonyl)-5-nitro-1H-pyridin-2-one?
The IUPAC name of 3-(4-hydroxy-4-methylpiperidine-1-carbonyl)-5-nitro-1H-pyridin-2-one (CID 80719219) is 3-(4-hydroxy-4-methylpiperidine-1-carbonyl)-5-nitro-1H-pyridin-2-one.
What is the SMILES notation for 3-(4-hydroxy-4-methylpiperidine-1-carbonyl)-5-nitro-1H-pyridin-2-one?
The canonical SMILES for 3-(4-hydroxy-4-methylpiperidine-1-carbonyl)-5-nitro-1H-pyridin-2-one is CC1(O)CCN(C(=O)c2cc([N+](=O)[O-])c[nH]c2=O)CC1.
What is the InChIKey of 3-(4-hydroxy-4-methylpiperidine-1-carbonyl)-5-nitro-1H-pyridin-2-one?
The InChIKey is FXMQBSCRAVAWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-12(18)2-4-14(5-3-12)11(17)9-6-8(15(19)20)7-13-10(9)16/h6-7,18H,2-5H2,1H3,(H,13,16).
What are the key properties of 3-(4-hydroxy-4-methylpiperidine-1-carbonyl)-5-nitro-1H-pyridin-2-one?
3-(4-hydroxy-4-methylpiperidine-1-carbonyl)-5-nitro-1H-pyridin-2-one has a molecular weight of 281.27 g/mol, XLogP of 0.27, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-4-methylpiperidine-1-carbonyl)-5-nitro-1H-pyridin-2-one is sourced from PubChem (CID 80719219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).