1-(3-nitro-2-pyridinyl)-4-(3-phenylprop-2-ynyl)piperazine

C18H18N4O2 — CID 20763893

IUPAC1-(3-nitro-2-pyridinyl)-4-(3-phenylprop-2-ynyl)piperazine
SMILESO=[N+]([O-])c1cccnc1N1CCN(CC#Cc2ccccc2)CC1
InChIInChI=1S/C18H18N4O2/c23-22(24)17-9-4-10-19-18(17)21-14-12-20(13-15-21)11-5-8-16-6-2-1-3-7-16/h1-4,6-7,9-10H,11-15H2
InChIKeyLJYNSIUTUVNOQT-UHFFFAOYSA-N
MW322.37 g/mol
LogP2.16
Rot. Bonds3

About 1-(3-nitro-2-pyridinyl)-4-(3-phenylprop-2-ynyl)piperazine

1-(3-nitro-2-pyridinyl)-4-(3-phenylprop-2-ynyl)piperazine (PubChem CID 20763893) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 1-(3-nitro-2-pyridinyl)-4-(3-phenylprop-2-ynyl)piperazine.

Molecular Properties

Compound Name1-(3-nitro-2-pyridinyl)-4-(3-phenylprop-2-ynyl)piperazine
PubChem CID20763893
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name1-(3-nitro-2-pyridinyl)-4-(3-phenylprop-2-ynyl)piperazine
SMILESO=[N+]([O-])c1cccnc1N1CCN(CC#Cc2ccccc2)CC1
InChIInChI=1S/C18H18N4O2/c23-22(24)17-9-4-10-19-18(17)21-14-12-20(13-15-21)11-5-8-16-6-2-1-3-7-16/h1-4,6-7,9-10H,11-15H2
InChIKeyLJYNSIUTUVNOQT-UHFFFAOYSA-N
XLogP2.16
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.16
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-nitro-2-pyridinyl)-4-(3-phenylprop-2-ynyl)piperazine?
The IUPAC name of 1-(3-nitro-2-pyridinyl)-4-(3-phenylprop-2-ynyl)piperazine (CID 20763893) is 1-(3-nitro-2-pyridinyl)-4-(3-phenylprop-2-ynyl)piperazine.
What is the SMILES notation for 1-(3-nitro-2-pyridinyl)-4-(3-phenylprop-2-ynyl)piperazine?
The canonical SMILES for 1-(3-nitro-2-pyridinyl)-4-(3-phenylprop-2-ynyl)piperazine is O=[N+]([O-])c1cccnc1N1CCN(CC#Cc2ccccc2)CC1.
What is the InChIKey of 1-(3-nitro-2-pyridinyl)-4-(3-phenylprop-2-ynyl)piperazine?
The InChIKey is LJYNSIUTUVNOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c23-22(24)17-9-4-10-19-18(17)21-14-12-20(13-15-21)11-5-8-16-6-2-1-3-7-16/h1-4,6-7,9-10H,11-15H2.
What are the key properties of 1-(3-nitro-2-pyridinyl)-4-(3-phenylprop-2-ynyl)piperazine?
1-(3-nitro-2-pyridinyl)-4-(3-phenylprop-2-ynyl)piperazine has a molecular weight of 322.37 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitro-2-pyridinyl)-4-(3-phenylprop-2-ynyl)piperazine is sourced from PubChem (CID 20763893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).