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

C13H17N3O4 — CID 791321

IUPAC1-methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine
SMILESCN1CCN(Cc2cc3c(cc2[N+](=O)[O-])OCO3)CC1
InChIInChI=1S/C13H17N3O4/c1-14-2-4-15(5-3-14)8-10-6-12-13(20-9-19-12)7-11(10)16(17)18/h6-7H,2-5,8-9H2,1H3
InChIKeyZCKBBRCKFYVUCI-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.07
Rot. Bonds3

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

1-methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine (PubChem CID 791321) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 1-methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine
PubChem CID791321
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name1-methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine
SMILESCN1CCN(Cc2cc3c(cc2[N+](=O)[O-])OCO3)CC1
InChIInChI=1S/C13H17N3O4/c1-14-2-4-15(5-3-14)8-10-6-12-13(20-9-19-12)7-11(10)16(17)18/h6-7H,2-5,8-9H2,1H3
InChIKeyZCKBBRCKFYVUCI-UHFFFAOYSA-N
XLogP1.07
TPSA68.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.07
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-methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine?
The IUPAC name of 1-methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine (CID 791321) is 1-methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine.
What is the SMILES notation for 1-methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine?
The canonical SMILES for 1-methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine is CN1CCN(Cc2cc3c(cc2[N+](=O)[O-])OCO3)CC1.
What is the InChIKey of 1-methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine?
The InChIKey is ZCKBBRCKFYVUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-14-2-4-15(5-3-14)8-10-6-12-13(20-9-19-12)7-11(10)16(17)18/h6-7H,2-5,8-9H2,1H3.
What are the key properties of 1-methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine?
1-methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine has a molecular weight of 279.30 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine is sourced from PubChem (CID 791321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).