2-(4-nitrophenyl)-1-piperidin-1-ylethanone

C13H16N2O3 — CID 3594276

IUPAC2-(4-nitrophenyl)-1-piperidin-1-ylethanone
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)N1CCCCC1
InChIInChI=1S/C13H16N2O3/c16-13(14-8-2-1-3-9-14)10-11-4-6-12(7-5-11)15(17)18/h4-7H,1-3,8-10H2
InChIKeyFDMKTLRBJSCSDE-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.15
Rot. Bonds3

About 2-(4-nitrophenyl)-1-piperidin-1-ylethanone

2-(4-nitrophenyl)-1-piperidin-1-ylethanone (PubChem CID 3594276) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-(4-nitrophenyl)-1-piperidin-1-ylethanone
PubChem CID3594276
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name2-(4-nitrophenyl)-1-piperidin-1-ylethanone
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)N1CCCCC1
InChIInChI=1S/C13H16N2O3/c16-13(14-8-2-1-3-9-14)10-11-4-6-12(7-5-11)15(17)18/h4-7H,1-3,8-10H2
InChIKeyFDMKTLRBJSCSDE-UHFFFAOYSA-N
XLogP2.15
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.15
H-Bond Donors ≤ 50
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

2-(4-nitrophenyl)-1-piperazin-1-ylethanone;hydrochloride
CID 119402554
1-morpholin-4-yl-2-(4-nitrophenyl)ethanone
CID 5170165
1-(4-cyclohexylpiperazin-1-yl)-2-(4-nitrophenyl)ethanone
CID 1247704
1-[(3S)-3-hydroxypiperidin-1-yl]-2-(4-nitrophenyl)ethanone
CID 107224880
1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 43390899
1-(azetidin-1-yl)-3-(4-nitrophenyl)propan-1-one
CID 69030579
1-[4-(cyclopropylmethyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 126799978
1-[4-(methylamino)piperidin-1-yl]-2-(4-nitrophenyl)ethanone;hydrochloride
CID 119562587
1-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone
CID 874059
1-(3-aminoazetidin-1-yl)-2-(4-nitrophenyl)ethanone
CID 65245101
1-(3-hydroxypyrrolidin-1-yl)-2-(4-nitrophenyl)ethanone
CID 62916916
2-(4-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 2870850

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-1-piperidin-1-ylethanone?
The IUPAC name of 2-(4-nitrophenyl)-1-piperidin-1-ylethanone (CID 3594276) is 2-(4-nitrophenyl)-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-(4-nitrophenyl)-1-piperidin-1-ylethanone?
The canonical SMILES for 2-(4-nitrophenyl)-1-piperidin-1-ylethanone is O=C(Cc1ccc([N+](=O)[O-])cc1)N1CCCCC1.
What is the InChIKey of 2-(4-nitrophenyl)-1-piperidin-1-ylethanone?
The InChIKey is FDMKTLRBJSCSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c16-13(14-8-2-1-3-9-14)10-11-4-6-12(7-5-11)15(17)18/h4-7H,1-3,8-10H2.
What are the key properties of 2-(4-nitrophenyl)-1-piperidin-1-ylethanone?
2-(4-nitrophenyl)-1-piperidin-1-ylethanone has a molecular weight of 248.28 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-1-piperidin-1-ylethanone is sourced from PubChem (CID 3594276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).