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

C18H18BrN3O4 — CID 112828801

IUPAC1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-(3-nitrophenyl)piperazine
SMILESO=[N+]([O-])c1cccc(N2CCN(Cc3cc4c(cc3Br)OCO4)CC2)c1
InChIInChI=1S/C18H18BrN3O4/c19-16-10-18-17(25-12-26-18)8-13(16)11-20-4-6-21(7-5-20)14-2-1-3-15(9-14)22(23)24/h1-3,8-10H,4-7,11-12H2
InChIKeyPMUNKQOBLGNFME-UHFFFAOYSA-N
MW420.26 g/mol
LogP3.41
Rot. Bonds4

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

1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-(3-nitrophenyl)piperazine (PubChem CID 112828801) has the molecular formula C18H18BrN3O4 and a molecular weight of 420.26 g/mol. Its IUPAC name is 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-(3-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-(3-nitrophenyl)piperazine
PubChem CID112828801
Molecular FormulaC18H18BrN3O4
Molecular Weight420.26 g/mol
Exact Mass419.05
IUPAC Name1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-(3-nitrophenyl)piperazine
SMILESO=[N+]([O-])c1cccc(N2CCN(Cc3cc4c(cc3Br)OCO4)CC2)c1
InChIInChI=1S/C18H18BrN3O4/c19-16-10-18-17(25-12-26-18)8-13(16)11-20-4-6-21(7-5-20)14-2-1-3-15(9-14)22(23)24/h1-3,8-10H,4-7,11-12H2
InChIKeyPMUNKQOBLGNFME-UHFFFAOYSA-N
XLogP3.41
TPSA68.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.26
LogP ≤ 53.41
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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Related Compounds

1-[(2-chloro-5-nitrophenyl)methyl]-4-(3-chlorophenyl)piperazine
CID 1067939
2-[4-(3-nitrophenyl)piperazin-1-yl]acetonitrile
CID 22330152
1-[(3-nitrophenyl)methyl]-4-phenylpiperazine
CID 765516
1-(3-nitrophenyl)azetidine
CID 58663764
1-(3-nitrophenyl)pyrrolidine
CID 698267
3-[4-(3-nitrophenyl)piperazin-1-yl]propan-1-ol
CID 60500907
1-(3-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazine
CID 782292
1-methyl-4-(3-nitrophenyl)piperazine;dihydrochloride
CID 77068306
1-[(2-methoxy-5-nitrophenyl)methyl]-4-(3-methoxyphenyl)piperazine
CID 38124721
[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-phenylmethanone
CID 8596958
6-bromo-7-[(3-nitrophenoxy)methyl]-2,3-dihydro-1,4-benzodioxine
CID 32709027
1-[[1-methyl-5-[[4-(3-nitrophenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]pyrrolidin-2-one
CID 15724498

Frequently Asked Questions

What is the IUPAC name of 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-(3-nitrophenyl)piperazine?
The IUPAC name of 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-(3-nitrophenyl)piperazine (CID 112828801) is 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-(3-nitrophenyl)piperazine.
What is the SMILES notation for 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-(3-nitrophenyl)piperazine?
The canonical SMILES for 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-(3-nitrophenyl)piperazine is O=[N+]([O-])c1cccc(N2CCN(Cc3cc4c(cc3Br)OCO4)CC2)c1.
What is the InChIKey of 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-(3-nitrophenyl)piperazine?
The InChIKey is PMUNKQOBLGNFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O4/c19-16-10-18-17(25-12-26-18)8-13(16)11-20-4-6-21(7-5-20)14-2-1-3-15(9-14)22(23)24/h1-3,8-10H,4-7,11-12H2.
What are the key properties of 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-(3-nitrophenyl)piperazine?
1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-(3-nitrophenyl)piperazine has a molecular weight of 420.26 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-(3-nitrophenyl)piperazine is sourced from PubChem (CID 112828801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).