1-ethyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine

C14H19N3O4 — CID 2173537

IUPAC1-ethyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine
SMILESCCN1CCN(Cc2cc3c(cc2[N+](=O)[O-])OCO3)CC1
InChIInChI=1S/C14H19N3O4/c1-2-15-3-5-16(6-4-15)9-11-7-13-14(21-10-20-13)8-12(11)17(18)19/h7-8H,2-6,9-10H2,1H3
InChIKeyFYAIIQGHSQLQAC-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.46
Rot. Bonds4

About 1-ethyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine

1-ethyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine (PubChem CID 2173537) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 1-ethyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine.

Molecular Properties

Compound Name1-ethyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine
PubChem CID2173537
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name1-ethyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine
SMILESCCN1CCN(Cc2cc3c(cc2[N+](=O)[O-])OCO3)CC1
InChIInChI=1S/C14H19N3O4/c1-2-15-3-5-16(6-4-15)9-11-7-13-14(21-10-20-13)8-12(11)17(18)19/h7-8H,2-6,9-10H2,1H3
InChIKeyFYAIIQGHSQLQAC-UHFFFAOYSA-N
XLogP1.46
TPSA68.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-ethyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine?
The IUPAC name of 1-ethyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine (CID 2173537) is 1-ethyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine.
What is the SMILES notation for 1-ethyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine?
The canonical SMILES for 1-ethyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine is CCN1CCN(Cc2cc3c(cc2[N+](=O)[O-])OCO3)CC1.
What is the InChIKey of 1-ethyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine?
The InChIKey is FYAIIQGHSQLQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-2-15-3-5-16(6-4-15)9-11-7-13-14(21-10-20-13)8-12(11)17(18)19/h7-8H,2-6,9-10H2,1H3.
What are the key properties of 1-ethyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine?
1-ethyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine has a molecular weight of 293.32 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine is sourced from PubChem (CID 2173537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).