1-(2-methylphenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine

C19H21N3O4 — CID 1377108

IUPAC1-(2-methylphenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine
SMILESCc1ccccc1N1CCN(Cc2cc3c(cc2[N+](=O)[O-])OCO3)CC1
InChIInChI=1S/C19H21N3O4/c1-14-4-2-3-5-16(14)21-8-6-20(7-9-21)12-15-10-18-19(26-13-25-18)11-17(15)22(23)24/h2-5,10-11H,6-9,12-13H2,1H3
InChIKeyWSUMKKWEAILRHU-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.95
Rot. Bonds4

About 1-(2-methylphenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine

1-(2-methylphenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine (PubChem CID 1377108) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is 1-(2-methylphenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine.

Molecular Properties

Compound Name1-(2-methylphenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine
PubChem CID1377108
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name1-(2-methylphenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine
SMILESCc1ccccc1N1CCN(Cc2cc3c(cc2[N+](=O)[O-])OCO3)CC1
InChIInChI=1S/C19H21N3O4/c1-14-4-2-3-5-16(14)21-8-6-20(7-9-21)12-15-10-18-19(26-13-25-18)11-17(15)22(23)24/h2-5,10-11H,6-9,12-13H2,1H3
InChIKeyWSUMKKWEAILRHU-UHFFFAOYSA-N
XLogP2.95
TPSA68.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.95
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-(2-methylphenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine?
The IUPAC name of 1-(2-methylphenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine (CID 1377108) is 1-(2-methylphenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine.
What is the SMILES notation for 1-(2-methylphenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine?
The canonical SMILES for 1-(2-methylphenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine is Cc1ccccc1N1CCN(Cc2cc3c(cc2[N+](=O)[O-])OCO3)CC1.
What is the InChIKey of 1-(2-methylphenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine?
The InChIKey is WSUMKKWEAILRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-14-4-2-3-5-16(14)21-8-6-20(7-9-21)12-15-10-18-19(26-13-25-18)11-17(15)22(23)24/h2-5,10-11H,6-9,12-13H2,1H3.
What are the key properties of 1-(2-methylphenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine?
1-(2-methylphenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine has a molecular weight of 355.39 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine is sourced from PubChem (CID 1377108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).