3-chloro-1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-5-nitropyridin-2-one

C14H18ClN3O4 — CID 71875208

IUPAC3-chloro-1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-5-nitropyridin-2-one
SMILESCC1CCCC(C)N1C(=O)Cn1cc([N+](=O)[O-])cc(Cl)c1=O
InChIInChI=1S/C14H18ClN3O4/c1-9-4-3-5-10(2)17(9)13(19)8-16-7-11(18(21)22)6-12(15)14(16)20/h6-7,9-10H,3-5,8H2,1-2H3
InChIKeySWSMEWLLVZWESO-UHFFFAOYSA-N
MW327.77 g/mol
LogP2.20
Rot. Bonds3

About 3-chloro-1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-5-nitropyridin-2-one

3-chloro-1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-5-nitropyridin-2-one (PubChem CID 71875208) has the molecular formula C14H18ClN3O4 and a molecular weight of 327.77 g/mol. Its IUPAC name is 3-chloro-1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-5-nitropyridin-2-one.

Molecular Properties

Compound Name3-chloro-1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-5-nitropyridin-2-one
PubChem CID71875208
Molecular FormulaC14H18ClN3O4
Molecular Weight327.77 g/mol
Exact Mass327.10
IUPAC Name3-chloro-1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-5-nitropyridin-2-one
SMILESCC1CCCC(C)N1C(=O)Cn1cc([N+](=O)[O-])cc(Cl)c1=O
InChIInChI=1S/C14H18ClN3O4/c1-9-4-3-5-10(2)17(9)13(19)8-16-7-11(18(21)22)6-12(15)14(16)20/h6-7,9-10H,3-5,8H2,1-2H3
InChIKeySWSMEWLLVZWESO-UHFFFAOYSA-N
XLogP2.20
TPSA85.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 52.20
H-Bond Donors ≤ 50
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

1-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile
CID 8632247
5,6-dichloro-2-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 2654484
1-(2,6-dimethylpiperidin-1-yl)-2-(3-nitrophenoxy)ethanone
CID 78762245
3-(2,6-dimethylpiperidine-1-carbonyl)-5-nitrobenzoic acid
CID 119179176
(5R)-5-(2,4-dichlorophenyl)-3-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 2703074
(2R,6S)-1-(2-bromo-6-chloro-4-nitrophenyl)-2,6-dimethylpiperidine
CID 100804935
(4-chloro-3-nitrophenyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 6941661
N-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-N-methyl-3-nitrobenzenesulfonamide
CID 112788650
1-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxamide
CID 25490131
1-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxamide
CID 42944838
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7843734
2-chloro-N-[(2-methylcyclopentyl)methyl]-4-nitrobenzamide
CID 107417795

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-5-nitropyridin-2-one?
The IUPAC name of 3-chloro-1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-5-nitropyridin-2-one (CID 71875208) is 3-chloro-1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-5-nitropyridin-2-one.
What is the SMILES notation for 3-chloro-1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-5-nitropyridin-2-one?
The canonical SMILES for 3-chloro-1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-5-nitropyridin-2-one is CC1CCCC(C)N1C(=O)Cn1cc([N+](=O)[O-])cc(Cl)c1=O.
What is the InChIKey of 3-chloro-1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-5-nitropyridin-2-one?
The InChIKey is SWSMEWLLVZWESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O4/c1-9-4-3-5-10(2)17(9)13(19)8-16-7-11(18(21)22)6-12(15)14(16)20/h6-7,9-10H,3-5,8H2,1-2H3.
What are the key properties of 3-chloro-1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-5-nitropyridin-2-one?
3-chloro-1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-5-nitropyridin-2-one has a molecular weight of 327.77 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-5-nitropyridin-2-one is sourced from PubChem (CID 71875208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).