2-nitro-1-phenyl-2-piperidin-3-ylpropan-1-one

C14H18N2O3 — CID 150645401

IUPAC2-nitro-1-phenyl-2-piperidin-3-ylpropan-1-one
SMILESCC(C(=O)c1ccccc1)(C1CCCNC1)[N+](=O)[O-]
InChIInChI=1S/C14H18N2O3/c1-14(16(18)19,12-8-5-9-15-10-12)13(17)11-6-3-2-4-7-11/h2-4,6-7,12,15H,5,8-10H2,1H3
InChIKeyJATVNVGORWYUIR-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.90
Rot. Bonds4

About 2-nitro-1-phenyl-2-piperidin-3-ylpropan-1-one

2-nitro-1-phenyl-2-piperidin-3-ylpropan-1-one (PubChem CID 150645401) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-nitro-1-phenyl-2-piperidin-3-ylpropan-1-one.

Molecular Properties

Compound Name2-nitro-1-phenyl-2-piperidin-3-ylpropan-1-one
PubChem CID150645401
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name2-nitro-1-phenyl-2-piperidin-3-ylpropan-1-one
SMILESCC(C(=O)c1ccccc1)(C1CCCNC1)[N+](=O)[O-]
InChIInChI=1S/C14H18N2O3/c1-14(16(18)19,12-8-5-9-15-10-12)13(17)11-6-3-2-4-7-11/h2-4,6-7,12,15H,5,8-10H2,1H3
InChIKeyJATVNVGORWYUIR-UHFFFAOYSA-N
XLogP1.90
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.90
H-Bond Donors ≤ 51
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

2-methyl-1-(3-methylphenyl)-2-piperidin-3-ylpropan-1-one
CID 116611171
N,2-dimethyl-N-phenyl-2-piperidin-3-ylpropanamide
CID 83031422
(2R,3R)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(3R)-piperidin-3-amine
CID 131732961
2-methyl-1-(2-phenylcyclopropyl)-2-piperidin-3-ylpropan-1-one
CID 116611097
N-ethyl-2-methyl-N-phenyl-2-piperidin-3-ylpropanamide
CID 83198421
N,N-dimethyl-2,2-diphenyl-2-[(3R)-piperidin-3-yl]acetamide
CID 143291473
3-methylpiperidine;4-nitrobenzoic acid
CID 153399011
N-(2,3-dihydro-1H-inden-2-yl)-2-methyl-2-piperidin-3-ylpropanamide
CID 107842717
3-(2-fluoro-1-phenylpropan-2-yl)piperidine
CID 83853692
N-(2-fluorophenyl)-2-methyl-2-piperidin-3-ylpropanamide
CID 83031990
1-(4-tert-butylphenyl)-1-piperidin-3-ylethanol
CID 63586623
3-[difluoro-(2-methylphenyl)methyl]piperidine
CID 84725689

Frequently Asked Questions

What is the IUPAC name of 2-nitro-1-phenyl-2-piperidin-3-ylpropan-1-one?
The IUPAC name of 2-nitro-1-phenyl-2-piperidin-3-ylpropan-1-one (CID 150645401) is 2-nitro-1-phenyl-2-piperidin-3-ylpropan-1-one.
What is the SMILES notation for 2-nitro-1-phenyl-2-piperidin-3-ylpropan-1-one?
The canonical SMILES for 2-nitro-1-phenyl-2-piperidin-3-ylpropan-1-one is CC(C(=O)c1ccccc1)(C1CCCNC1)[N+](=O)[O-].
What is the InChIKey of 2-nitro-1-phenyl-2-piperidin-3-ylpropan-1-one?
The InChIKey is JATVNVGORWYUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-14(16(18)19,12-8-5-9-15-10-12)13(17)11-6-3-2-4-7-11/h2-4,6-7,12,15H,5,8-10H2,1H3.
What are the key properties of 2-nitro-1-phenyl-2-piperidin-3-ylpropan-1-one?
2-nitro-1-phenyl-2-piperidin-3-ylpropan-1-one has a molecular weight of 262.31 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-1-phenyl-2-piperidin-3-ylpropan-1-one is sourced from PubChem (CID 150645401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).