(2-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone

C16H16N4O3 — CID 16546256

IUPAC(2-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1ccccc1[N+](=O)[O-])N1CCN(c2ccccn2)CC1
InChIInChI=1S/C16H16N4O3/c21-16(13-5-1-2-6-14(13)20(22)23)19-11-9-18(10-12-19)15-7-3-4-8-17-15/h1-8H,9-12H2
InChIKeyVHUAGJOEHFJKDE-UHFFFAOYSA-N
MW312.33 g/mol
LogP1.95
Rot. Bonds3

About (2-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone

(2-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone (PubChem CID 16546256) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is (2-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
PubChem CID16546256
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Name(2-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1ccccc1[N+](=O)[O-])N1CCN(c2ccccn2)CC1
InChIInChI=1S/C16H16N4O3/c21-16(13-5-1-2-6-14(13)20(22)23)19-11-9-18(10-12-19)15-7-3-4-8-17-15/h1-8H,9-12H2
InChIKeyVHUAGJOEHFJKDE-UHFFFAOYSA-N
XLogP1.95
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.95
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

[2-nitro-5-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-pyrrolidin-1-ylmethanone
CID 52694230
(2-methyl-3,5-dinitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 78768583
(4-methyl-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 878223
(3-methyl-4-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 806858
(2-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56724560
2-nitro-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 108814544
3-(2-nitrophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 73422093
[2-(methylamino)-5-nitrophenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 18104774
[4-(2-nitrophenyl)piperazin-1-yl]-(2-pyrrolidin-1-yl-3-pyridinyl)methanone
CID 26782974
(2E,4E)-5-(2-nitrophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)penta-2,4-dien-1-one
CID 23658235
[4-(3-nitro-2-pyridinyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 55626636
[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-(2-nitrophenyl)methanone
CID 121034121

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of (2-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone (CID 16546256) is (2-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (2-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for (2-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone is O=C(c1ccccc1[N+](=O)[O-])N1CCN(c2ccccn2)CC1.
What is the InChIKey of (2-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The InChIKey is VHUAGJOEHFJKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c21-16(13-5-1-2-6-14(13)20(22)23)19-11-9-18(10-12-19)15-7-3-4-8-17-15/h1-8H,9-12H2.
What are the key properties of (2-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone?
(2-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone has a molecular weight of 312.33 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 16546256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).