6-(3,4-dimethylphenyl)-5-nitropiperidin-2-one

C13H16N2O3 — CID 54446205

IUPAC6-(3,4-dimethylphenyl)-5-nitropiperidin-2-one
SMILESCc1ccc(C2NC(=O)CCC2[N+](=O)[O-])cc1C
InChIInChI=1S/C13H16N2O3/c1-8-3-4-10(7-9(8)2)13-11(15(17)18)5-6-12(16)14-13/h3-4,7,11,13H,5-6H2,1-2H3,(H,14,16)
InChIKeyWRSDADYJGICVLO-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.90
Rot. Bonds2

About 6-(3,4-dimethylphenyl)-5-nitropiperidin-2-one

6-(3,4-dimethylphenyl)-5-nitropiperidin-2-one (PubChem CID 54446205) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 6-(3,4-dimethylphenyl)-5-nitropiperidin-2-one.

Molecular Properties

Compound Name6-(3,4-dimethylphenyl)-5-nitropiperidin-2-one
PubChem CID54446205
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name6-(3,4-dimethylphenyl)-5-nitropiperidin-2-one
SMILESCc1ccc(C2NC(=O)CCC2[N+](=O)[O-])cc1C
InChIInChI=1S/C13H16N2O3/c1-8-3-4-10(7-9(8)2)13-11(15(17)18)5-6-12(16)14-13/h3-4,7,11,13H,5-6H2,1-2H3,(H,14,16)
InChIKeyWRSDADYJGICVLO-UHFFFAOYSA-N
XLogP1.90
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3-bromo-4-ethylphenyl)-5-nitropiperidin-2-one
CID 22106503
(5R,6R)-5-nitro-6-(3,4,5-trimethoxyphenyl)piperidin-2-one
CID 674181
methyl 4-[(2S,3S)-3-nitro-6-oxopiperidin-2-yl]benzoate
CID 711596
(5R,6R)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-5-nitropiperidin-2-one
CID 703180
(5R,6S)-5-nitro-6-thiophen-2-ylpiperidin-2-one
CID 704705
(5S,6S)-6-(2-bromo-3,4,5-trimethoxyphenyl)-5-nitropiperidin-2-one
CID 1044923
5-amino-6-(3-chloro-4-methylphenyl)piperidin-2-one
CID 106818871
(5S,6R)-5-nitro-6-(2-propan-2-yloxyphenyl)piperidin-2-one
CID 705361
(5S,6R)-6-naphthalen-1-yl-5-nitropiperidin-2-one
CID 712476
(5S,6R)-6-(6-chloro-1,3-benzodioxol-5-yl)-5-nitropiperidin-2-one
CID 705005
1,2-dimethyl-4-[4-(3-methyl-4-nitrophenyl)cyclohexyl]benzene
CID 122632001
(5S,6S)-5-nitro-6-(2-phenylmethoxyphenyl)piperidin-2-one
CID 705369

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethylphenyl)-5-nitropiperidin-2-one?
The IUPAC name of 6-(3,4-dimethylphenyl)-5-nitropiperidin-2-one (CID 54446205) is 6-(3,4-dimethylphenyl)-5-nitropiperidin-2-one.
What is the SMILES notation for 6-(3,4-dimethylphenyl)-5-nitropiperidin-2-one?
The canonical SMILES for 6-(3,4-dimethylphenyl)-5-nitropiperidin-2-one is Cc1ccc(C2NC(=O)CCC2[N+](=O)[O-])cc1C.
What is the InChIKey of 6-(3,4-dimethylphenyl)-5-nitropiperidin-2-one?
The InChIKey is WRSDADYJGICVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-8-3-4-10(7-9(8)2)13-11(15(17)18)5-6-12(16)14-13/h3-4,7,11,13H,5-6H2,1-2H3,(H,14,16).
What are the key properties of 6-(3,4-dimethylphenyl)-5-nitropiperidin-2-one?
6-(3,4-dimethylphenyl)-5-nitropiperidin-2-one has a molecular weight of 248.28 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethylphenyl)-5-nitropiperidin-2-one is sourced from PubChem (CID 54446205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).