2-(7-bromo-1,3-benzodioxol-5-yl)-2-piperazin-1-ylacetonitrile

C13H14BrN3O2 — CID 43326692

IUPAC2-(7-bromo-1,3-benzodioxol-5-yl)-2-piperazin-1-ylacetonitrile
SMILESN#CC(c1cc(Br)c2c(c1)OCO2)N1CCNCC1
InChIInChI=1S/C13H14BrN3O2/c14-10-5-9(6-12-13(10)19-8-18-12)11(7-15)17-3-1-16-2-4-17/h5-6,11,16H,1-4,8H2
InChIKeyROVUNEBMYSBRTF-UHFFFAOYSA-N
MW324.18 g/mol
LogP1.65
Rot. Bonds2

About 2-(7-bromo-1,3-benzodioxol-5-yl)-2-piperazin-1-ylacetonitrile

2-(7-bromo-1,3-benzodioxol-5-yl)-2-piperazin-1-ylacetonitrile (PubChem CID 43326692) has the molecular formula C13H14BrN3O2 and a molecular weight of 324.18 g/mol. Its IUPAC name is 2-(7-bromo-1,3-benzodioxol-5-yl)-2-piperazin-1-ylacetonitrile.

Molecular Properties

Compound Name2-(7-bromo-1,3-benzodioxol-5-yl)-2-piperazin-1-ylacetonitrile
PubChem CID43326692
Molecular FormulaC13H14BrN3O2
Molecular Weight324.18 g/mol
Exact Mass323.03
IUPAC Name2-(7-bromo-1,3-benzodioxol-5-yl)-2-piperazin-1-ylacetonitrile
SMILESN#CC(c1cc(Br)c2c(c1)OCO2)N1CCNCC1
InChIInChI=1S/C13H14BrN3O2/c14-10-5-9(6-12-13(10)19-8-18-12)11(7-15)17-3-1-16-2-4-17/h5-6,11,16H,1-4,8H2
InChIKeyROVUNEBMYSBRTF-UHFFFAOYSA-N
XLogP1.65
TPSA57.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(7-bromo-1,3-benzodioxol-5-yl)-2-piperazin-1-ylacetate
CID 61002959
2-(4-bromo-3-fluorophenyl)-2-piperazin-1-ylacetonitrile
CID 81436966
(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-[(S)-1,3-benzodioxol-5-yl(cyano)methyl]piperazin-1-yl]acetonitrile
CID 7282964
2-(1,4-diazepan-1-yl)-2-(3,4,5-trifluorophenyl)acetonitrile
CID 63077486
1-[(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)ethyl]piperazine
CID 171294888
2-(7-bromo-1,3-benzodioxol-5-yl)-2-(4-methylanilino)acetonitrile
CID 60987645
2-(4-bromo-5-methylthiophen-2-yl)-2-piperazin-1-ylacetonitrile
CID 102840088
2-(1,4-diazepan-1-yl)-2-(3,4-difluorophenyl)acetonitrile
CID 54889244
2-(1,4-diazepan-1-yl)-2-(4-propan-2-ylphenyl)acetonitrile
CID 54889179
2-(7-bromo-1,3-benzodioxol-5-yl)-2-(2-chloroanilino)acetonitrile
CID 61004879
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-pyrrolidin-1-ylacetonitrile
CID 43802766
2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetonitrile
CID 43436579

Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-1,3-benzodioxol-5-yl)-2-piperazin-1-ylacetonitrile?
The IUPAC name of 2-(7-bromo-1,3-benzodioxol-5-yl)-2-piperazin-1-ylacetonitrile (CID 43326692) is 2-(7-bromo-1,3-benzodioxol-5-yl)-2-piperazin-1-ylacetonitrile.
What is the SMILES notation for 2-(7-bromo-1,3-benzodioxol-5-yl)-2-piperazin-1-ylacetonitrile?
The canonical SMILES for 2-(7-bromo-1,3-benzodioxol-5-yl)-2-piperazin-1-ylacetonitrile is N#CC(c1cc(Br)c2c(c1)OCO2)N1CCNCC1.
What is the InChIKey of 2-(7-bromo-1,3-benzodioxol-5-yl)-2-piperazin-1-ylacetonitrile?
The InChIKey is ROVUNEBMYSBRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2/c14-10-5-9(6-12-13(10)19-8-18-12)11(7-15)17-3-1-16-2-4-17/h5-6,11,16H,1-4,8H2.
What are the key properties of 2-(7-bromo-1,3-benzodioxol-5-yl)-2-piperazin-1-ylacetonitrile?
2-(7-bromo-1,3-benzodioxol-5-yl)-2-piperazin-1-ylacetonitrile has a molecular weight of 324.18 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-1,3-benzodioxol-5-yl)-2-piperazin-1-ylacetonitrile is sourced from PubChem (CID 43326692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).