1-(3-nitrophenyl)-3-piperidin-1-ium-1-ylpropan-1-one chloride

C14H19ClN2O3 — CID 11109325

IUPAC1-(3-nitrophenyl)-3-piperidin-1-ium-1-ylpropan-1-one chloride
SMILESO=C(CC[NH+]1CCCCC1)c1cccc([N+](=O)[O-])c1.[Cl-]
InChIInChI=1S/C14H18N2O3.ClH/c17-14(7-10-15-8-2-1-3-9-15)12-5-4-6-13(11-12)16(18)19;/h4-6,11H,1-3,7-10H2;1H
InChIKeyUOFJDVROOVRGRK-UHFFFAOYSA-N
MW298.77 g/mol
LogP-1.76
Rot. Bonds5

About 1-(3-nitrophenyl)-3-piperidin-1-ium-1-ylpropan-1-one chloride

1-(3-nitrophenyl)-3-piperidin-1-ium-1-ylpropan-1-one chloride (PubChem CID 11109325) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-3-piperidin-1-ium-1-ylpropan-1-one chloride.

Molecular Properties

Compound Name1-(3-nitrophenyl)-3-piperidin-1-ium-1-ylpropan-1-one chloride
PubChem CID11109325
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name1-(3-nitrophenyl)-3-piperidin-1-ium-1-ylpropan-1-one chloride
SMILESO=C(CC[NH+]1CCCCC1)c1cccc([N+](=O)[O-])c1.[Cl-]
InChIInChI=1S/C14H18N2O3.ClH/c17-14(7-10-15-8-2-1-3-9-15)12-5-4-6-13(11-12)16(18)19;/h4-6,11H,1-3,7-10H2;1H
InChIKeyUOFJDVROOVRGRK-UHFFFAOYSA-N
XLogP-1.76
TPSA64.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 5-1.76
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

4-bromo-1-(3-nitrophenyl)butan-1-one
CID 146315331
1-(3-nitrophenyl)hexan-1-one
CID 12026868
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CID 7437
cycloheptane;1-(3-nitrophenyl)ethanone
CID 142103484
3-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
CID 9049717
2-(dimethylamino)-1-(3-nitrophenyl)ethanone
CID 43219662
1-(3-nitrophenyl)-2-pyrrolidin-1-ylethanone
CID 43219354
1-(3-nitrophenyl)-3-[4-[[3-(3-nitrophenyl)-3-oxopropyl]amino]anilino]propan-1-one
CID 100817189
sodium;hydride;2-hydroxy-1-(3-nitrophenyl)ethanone
CID 174839141
azane;2-bromo-1-(3-nitrophenyl)ethanone
CID 162313108
2-cyclohexylsulfonyl-1-(3-nitrophenyl)ethanone
CID 64635990
N-[(1R)-1-(azepan-1-ium-1-yl)-2,2,2-trichloroethyl]-3-nitrobenzamide
CID 6966993

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-3-piperidin-1-ium-1-ylpropan-1-one chloride?
The IUPAC name of 1-(3-nitrophenyl)-3-piperidin-1-ium-1-ylpropan-1-one chloride (CID 11109325) is 1-(3-nitrophenyl)-3-piperidin-1-ium-1-ylpropan-1-one chloride.
What is the SMILES notation for 1-(3-nitrophenyl)-3-piperidin-1-ium-1-ylpropan-1-one chloride?
The canonical SMILES for 1-(3-nitrophenyl)-3-piperidin-1-ium-1-ylpropan-1-one chloride is O=C(CC[NH+]1CCCCC1)c1cccc([N+](=O)[O-])c1.[Cl-].
What is the InChIKey of 1-(3-nitrophenyl)-3-piperidin-1-ium-1-ylpropan-1-one chloride?
The InChIKey is UOFJDVROOVRGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3.ClH/c17-14(7-10-15-8-2-1-3-9-15)12-5-4-6-13(11-12)16(18)19;/h4-6,11H,1-3,7-10H2;1H.
What are the key properties of 1-(3-nitrophenyl)-3-piperidin-1-ium-1-ylpropan-1-one chloride?
1-(3-nitrophenyl)-3-piperidin-1-ium-1-ylpropan-1-one chloride has a molecular weight of 298.77 g/mol, XLogP of -1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-3-piperidin-1-ium-1-ylpropan-1-one chloride is sourced from PubChem (CID 11109325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).