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

C16H16N4O3 — CID 883780

IUPAC(3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C16H16N4O3/c21-16(13-4-3-5-14(12-13)20(22)23)19-10-8-18(9-11-19)15-6-1-2-7-17-15/h1-7,12H,8-11H2
InChIKeyADMURULNEKRRIB-UHFFFAOYSA-N
MW312.33 g/mol
LogP1.95
Rot. Bonds3

About (3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone

(3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone (PubChem CID 883780) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is (3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
PubChem CID883780
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Name(3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C16H16N4O3/c21-16(13-4-3-5-14(12-13)20(22)23)19-10-8-18(9-11-19)15-6-1-2-7-17-15/h1-7,12H,8-11H2
InChIKeyADMURULNEKRRIB-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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Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of (3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone (CID 883780) is (3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for (3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone is O=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of (3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The InChIKey is ADMURULNEKRRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c21-16(13-4-3-5-14(12-13)20(22)23)19-10-8-18(9-11-19)15-6-1-2-7-17-15/h1-7,12H,8-11H2.
What are the key properties of (3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone?
(3-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 (3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 883780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).