1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]piperazine-2-carbonitrile

C13H14ClN3O2 — CID 79085870

IUPAC1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]piperazine-2-carbonitrile
SMILESN#CC1CNCCN1Cc1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C13H14ClN3O2/c14-11-3-9(4-12-13(11)19-8-18-12)7-17-2-1-16-6-10(17)5-15/h3-4,10,16H,1-2,6-8H2
InChIKeyAFYIKTSZZMHVRY-UHFFFAOYSA-N
MW279.73 g/mol
LogP1.37
Rot. Bonds2

About 1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]piperazine-2-carbonitrile

1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]piperazine-2-carbonitrile (PubChem CID 79085870) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is 1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]piperazine-2-carbonitrile.

Molecular Properties

Compound Name1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]piperazine-2-carbonitrile
PubChem CID79085870
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Name1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]piperazine-2-carbonitrile
SMILESN#CC1CNCCN1Cc1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C13H14ClN3O2/c14-11-3-9(4-12-13(11)19-8-18-12)7-17-2-1-16-6-10(17)5-15/h3-4,10,16H,1-2,6-8H2
InChIKeyAFYIKTSZZMHVRY-UHFFFAOYSA-N
XLogP1.37
TPSA57.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]piperazine-2-carbonitrile?
The IUPAC name of 1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]piperazine-2-carbonitrile (CID 79085870) is 1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]piperazine-2-carbonitrile.
What is the SMILES notation for 1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]piperazine-2-carbonitrile?
The canonical SMILES for 1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]piperazine-2-carbonitrile is N#CC1CNCCN1Cc1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of 1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]piperazine-2-carbonitrile?
The InChIKey is AFYIKTSZZMHVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c14-11-3-9(4-12-13(11)19-8-18-12)7-17-2-1-16-6-10(17)5-15/h3-4,10,16H,1-2,6-8H2.
What are the key properties of 1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]piperazine-2-carbonitrile?
1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]piperazine-2-carbonitrile has a molecular weight of 279.73 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]piperazine-2-carbonitrile is sourced from PubChem (CID 79085870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).