1-[4-(2,3-dimethylpiperidin-1-yl)-2-nitrophenyl]ethanone

C15H20N2O3 — CID 104529643

IUPAC1-[4-(2,3-dimethylpiperidin-1-yl)-2-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(N2CCCC(C)C2C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O3/c1-10-5-4-8-16(11(10)2)13-6-7-14(12(3)18)15(9-13)17(19)20/h6-7,9-11H,4-5,8H2,1-3H3
InChIKeyDBPAHVOZJUSSRP-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.42
Rot. Bonds3

About 1-[4-(2,3-dimethylpiperidin-1-yl)-2-nitrophenyl]ethanone

1-[4-(2,3-dimethylpiperidin-1-yl)-2-nitrophenyl]ethanone (PubChem CID 104529643) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 1-[4-(2,3-dimethylpiperidin-1-yl)-2-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-(2,3-dimethylpiperidin-1-yl)-2-nitrophenyl]ethanone
PubChem CID104529643
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name1-[4-(2,3-dimethylpiperidin-1-yl)-2-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(N2CCCC(C)C2C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O3/c1-10-5-4-8-16(11(10)2)13-6-7-14(12(3)18)15(9-13)17(19)20/h6-7,9-11H,4-5,8H2,1-3H3
InChIKeyDBPAHVOZJUSSRP-UHFFFAOYSA-N
XLogP3.42
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-nitro-4-(2,3,5-trimethylpiperidin-1-yl)phenyl]ethanone
CID 114593629
1-[4-(2,4-dimethylpiperidin-1-yl)-2-nitrophenyl]ethanone
CID 104529646
1-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-nitrophenyl]ethanone
CID 104529601
4-(2,3-dimethylpiperidin-1-yl)-2-fluorobenzoic acid
CID 115485324
1-[5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone
CID 104613541
2,3-dimethyl-1-(3-methyl-4-nitrophenyl)pyrrolidine
CID 133357701
1-[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrophenyl]ethanone
CID 104613698
1-(2-nitro-4-thiomorpholin-4-ylphenyl)ethanone
CID 113423350
1-(4-morpholin-4-yl-2-nitrophenyl)ethanone
CID 104529500
5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-nitrobenzoic acid
CID 65320737
1-(3-cyano-4-nitrophenyl)-3-methylpiperidine-2-carboxylic acid
CID 107070169
1-[5-(2,5-dimethylpiperidin-1-yl)-2-nitrophenyl]ethanone
CID 104613666

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dimethylpiperidin-1-yl)-2-nitrophenyl]ethanone?
The IUPAC name of 1-[4-(2,3-dimethylpiperidin-1-yl)-2-nitrophenyl]ethanone (CID 104529643) is 1-[4-(2,3-dimethylpiperidin-1-yl)-2-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-(2,3-dimethylpiperidin-1-yl)-2-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-(2,3-dimethylpiperidin-1-yl)-2-nitrophenyl]ethanone is CC(=O)c1ccc(N2CCCC(C)C2C)cc1[N+](=O)[O-].
What is the InChIKey of 1-[4-(2,3-dimethylpiperidin-1-yl)-2-nitrophenyl]ethanone?
The InChIKey is DBPAHVOZJUSSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-10-5-4-8-16(11(10)2)13-6-7-14(12(3)18)15(9-13)17(19)20/h6-7,9-11H,4-5,8H2,1-3H3.
What are the key properties of 1-[4-(2,3-dimethylpiperidin-1-yl)-2-nitrophenyl]ethanone?
1-[4-(2,3-dimethylpiperidin-1-yl)-2-nitrophenyl]ethanone has a molecular weight of 276.34 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dimethylpiperidin-1-yl)-2-nitrophenyl]ethanone is sourced from PubChem (CID 104529643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).