1-[2-nitro-4-(piperidin-1-ylmethyl)phenyl]propan-2-one

C15H20N2O3 — CID 70128585

IUPAC1-[2-nitro-4-(piperidin-1-ylmethyl)phenyl]propan-2-one
SMILESCC(=O)Cc1ccc(CN2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O3/c1-12(18)9-14-6-5-13(10-15(14)17(19)20)11-16-7-3-2-4-8-16/h5-6,10H,2-4,7-9,11H2,1H3
InChIKeyGYWNLSKPMFURNX-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.71
Rot. Bonds5

About 1-[2-nitro-4-(piperidin-1-ylmethyl)phenyl]propan-2-one

1-[2-nitro-4-(piperidin-1-ylmethyl)phenyl]propan-2-one (PubChem CID 70128585) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 1-[2-nitro-4-(piperidin-1-ylmethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[2-nitro-4-(piperidin-1-ylmethyl)phenyl]propan-2-one
PubChem CID70128585
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name1-[2-nitro-4-(piperidin-1-ylmethyl)phenyl]propan-2-one
SMILESCC(=O)Cc1ccc(CN2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O3/c1-12(18)9-14-6-5-13(10-15(14)17(19)20)11-16-7-3-2-4-8-16/h5-6,10H,2-4,7-9,11H2,1H3
InChIKeyGYWNLSKPMFURNX-UHFFFAOYSA-N
XLogP2.71
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.71
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

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CID 62184254
2-nitro-4-(pyrrolidin-1-ylmethyl)benzoyl chloride
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CID 62183054
3-nitro-4-(piperidin-1-ylmethyl)benzoic acid;hydrochloride
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3-nitro-4-(pyrrolidin-1-ylmethyl)benzoic acid
CID 21182684
1-[4-(morpholin-4-ylmethyl)-2-nitroanilino]propan-2-one
CID 20616566
1-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]propan-2-one
CID 117382848
4-(dimethylamino)-3-nitro-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
CID 108739278
1-[(3,4-diethylphenyl)methyl]pyrrolidine
CID 170618261
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperidine
CID 783473
1-[(4-methoxy-3-nitrophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 119906663
2-(4-nitrophenyl)-N-[3-(piperidin-1-ylmethyl)phenyl]acetamide
CID 34454824

Frequently Asked Questions

What is the IUPAC name of 1-[2-nitro-4-(piperidin-1-ylmethyl)phenyl]propan-2-one?
The IUPAC name of 1-[2-nitro-4-(piperidin-1-ylmethyl)phenyl]propan-2-one (CID 70128585) is 1-[2-nitro-4-(piperidin-1-ylmethyl)phenyl]propan-2-one.
What is the SMILES notation for 1-[2-nitro-4-(piperidin-1-ylmethyl)phenyl]propan-2-one?
The canonical SMILES for 1-[2-nitro-4-(piperidin-1-ylmethyl)phenyl]propan-2-one is CC(=O)Cc1ccc(CN2CCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[2-nitro-4-(piperidin-1-ylmethyl)phenyl]propan-2-one?
The InChIKey is GYWNLSKPMFURNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-12(18)9-14-6-5-13(10-15(14)17(19)20)11-16-7-3-2-4-8-16/h5-6,10H,2-4,7-9,11H2,1H3.
What are the key properties of 1-[2-nitro-4-(piperidin-1-ylmethyl)phenyl]propan-2-one?
1-[2-nitro-4-(piperidin-1-ylmethyl)phenyl]propan-2-one has a molecular weight of 276.34 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-nitro-4-(piperidin-1-ylmethyl)phenyl]propan-2-one is sourced from PubChem (CID 70128585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).