1-benzyl-4-(5-nitro-2-pyridinyl)piperazin-2-one

C16H16N4O3 — CID 57461799

IUPAC1-benzyl-4-(5-nitro-2-pyridinyl)piperazin-2-one
SMILESO=C1CN(c2ccc([N+](=O)[O-])cn2)CCN1Cc1ccccc1
InChIInChI=1S/C16H16N4O3/c21-16-12-18(15-7-6-14(10-17-15)20(22)23)8-9-19(16)11-13-4-2-1-3-5-13/h1-7,10H,8-9,11-12H2
InChIKeyCATDAABUMRVZPW-UHFFFAOYSA-N
MW312.33 g/mol
LogP1.84
Rot. Bonds4

About 1-benzyl-4-(5-nitro-2-pyridinyl)piperazin-2-one

1-benzyl-4-(5-nitro-2-pyridinyl)piperazin-2-one (PubChem CID 57461799) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is 1-benzyl-4-(5-nitro-2-pyridinyl)piperazin-2-one.

Molecular Properties

Compound Name1-benzyl-4-(5-nitro-2-pyridinyl)piperazin-2-one
PubChem CID57461799
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Name1-benzyl-4-(5-nitro-2-pyridinyl)piperazin-2-one
SMILESO=C1CN(c2ccc([N+](=O)[O-])cn2)CCN1Cc1ccccc1
InChIInChI=1S/C16H16N4O3/c21-16-12-18(15-7-6-14(10-17-15)20(22)23)8-9-19(16)11-13-4-2-1-3-5-13/h1-7,10H,8-9,11-12H2
InChIKeyCATDAABUMRVZPW-UHFFFAOYSA-N
XLogP1.84
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-benzyl-1-(5-methyl-2-pyridinyl)-1,4-diazepan-5-one
CID 91370929
1-ethyl-4-(5-nitro-2-pyridinyl)piperazine
CID 2848980
1-[(3-fluorophenyl)methyl]-4-(6-methyl-5-nitro-2-pyridinyl)piperazin-2-one
CID 122137910
6-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 133271157
1,7,10,16-tetrabenzyl-4,13-dimethyl-1,4,7,10,13,16-hexazacyclooctadecane-2,6,11,15-tetrone
CID 10676220
2-[[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methyl]-1H-benzimidazole
CID 110187118
4-(5-nitro-2-pyridinyl)-1,4-diazepane-1-carboxylic acid
CID 68559517
5-[4-[(3-fluorophenyl)methyl]-3-oxopiperazin-1-yl]pyrazine-2-carbonitrile
CID 133484157
2-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]propan-1-amine
CID 82143786
1-(3-methylphenyl)-4-(5-nitro-2-pyridinyl)piperazine
CID 27306784
3-(5-nitro-2-pyridinyl)-3-azabicyclo[3.2.0]heptane
CID 66907896
1-benzyl-4-(2-cyclopropyl-6-methylpyrimidin-4-yl)piperazin-2-one;hydrochloride
CID 154580874

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(5-nitro-2-pyridinyl)piperazin-2-one?
The IUPAC name of 1-benzyl-4-(5-nitro-2-pyridinyl)piperazin-2-one (CID 57461799) is 1-benzyl-4-(5-nitro-2-pyridinyl)piperazin-2-one.
What is the SMILES notation for 1-benzyl-4-(5-nitro-2-pyridinyl)piperazin-2-one?
The canonical SMILES for 1-benzyl-4-(5-nitro-2-pyridinyl)piperazin-2-one is O=C1CN(c2ccc([N+](=O)[O-])cn2)CCN1Cc1ccccc1.
What is the InChIKey of 1-benzyl-4-(5-nitro-2-pyridinyl)piperazin-2-one?
The InChIKey is CATDAABUMRVZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c21-16-12-18(15-7-6-14(10-17-15)20(22)23)8-9-19(16)11-13-4-2-1-3-5-13/h1-7,10H,8-9,11-12H2.
What are the key properties of 1-benzyl-4-(5-nitro-2-pyridinyl)piperazin-2-one?
1-benzyl-4-(5-nitro-2-pyridinyl)piperazin-2-one has a molecular weight of 312.33 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(5-nitro-2-pyridinyl)piperazin-2-one is sourced from PubChem (CID 57461799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).