1-(1,3-benzodioxol-5-ylmethyl)-4-(5-nitro-2-pyridinyl)piperazine

C17H18N4O4 — CID 2859764

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-(5-nitro-2-pyridinyl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1
InChIInChI=1S/C17H18N4O4/c22-21(23)14-2-4-17(18-10-14)20-7-5-19(6-8-20)11-13-1-3-15-16(9-13)25-12-24-15/h1-4,9-10H,5-8,11-12H2
InChIKeySOSROGHMSDAWKN-UHFFFAOYSA-N
MW342.36 g/mol
LogP2.04
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-4-(5-nitro-2-pyridinyl)piperazine

1-(1,3-benzodioxol-5-ylmethyl)-4-(5-nitro-2-pyridinyl)piperazine (PubChem CID 2859764) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-(5-nitro-2-pyridinyl)piperazine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-(5-nitro-2-pyridinyl)piperazine
PubChem CID2859764
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-(5-nitro-2-pyridinyl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1
InChIInChI=1S/C17H18N4O4/c22-21(23)14-2-4-17(18-10-14)20-7-5-19(6-8-20)11-13-1-3-15-16(9-13)25-12-24-15/h1-4,9-10H,5-8,11-12H2
InChIKeySOSROGHMSDAWKN-UHFFFAOYSA-N
XLogP2.04
TPSA80.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 1-(1,3-benzodioxol-5-ylmethyl)-4-(5-nitro-2-pyridinyl)piperazine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-(5-nitro-2-pyridinyl)piperazine (CID 2859764) is 1-(1,3-benzodioxol-5-ylmethyl)-4-(5-nitro-2-pyridinyl)piperazine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-(5-nitro-2-pyridinyl)piperazine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-(5-nitro-2-pyridinyl)piperazine is O=[N+]([O-])c1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-(5-nitro-2-pyridinyl)piperazine?
The InChIKey is SOSROGHMSDAWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4/c22-21(23)14-2-4-17(18-10-14)20-7-5-19(6-8-20)11-13-1-3-15-16(9-13)25-12-24-15/h1-4,9-10H,5-8,11-12H2.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-(5-nitro-2-pyridinyl)piperazine?
1-(1,3-benzodioxol-5-ylmethyl)-4-(5-nitro-2-pyridinyl)piperazine has a molecular weight of 342.36 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-4-(5-nitro-2-pyridinyl)piperazine is sourced from PubChem (CID 2859764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).