4-(4-methylpiperazin-1-yl)benzene-1,2-dicarbonitrile

C13H14N4 — CID 21029583

IUPAC4-(4-methylpiperazin-1-yl)benzene-1,2-dicarbonitrile
SMILESCN1CCN(c2ccc(C#N)c(C#N)c2)CC1
InChIInChI=1S/C13H14N4/c1-16-4-6-17(7-5-16)13-3-2-11(9-14)12(8-13)10-15/h2-3,8H,4-7H2,1H3
InChIKeyDBULEXQMSKNSRV-UHFFFAOYSA-N
MW226.28 g/mol
LogP1.18
Rot. Bonds1

About 4-(4-methylpiperazin-1-yl)benzene-1,2-dicarbonitrile

4-(4-methylpiperazin-1-yl)benzene-1,2-dicarbonitrile (PubChem CID 21029583) has the molecular formula C13H14N4 and a molecular weight of 226.28 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)benzene-1,2-dicarbonitrile
PubChem CID21029583
Molecular FormulaC13H14N4
Molecular Weight226.28 g/mol
Exact Mass226.12
IUPAC Name4-(4-methylpiperazin-1-yl)benzene-1,2-dicarbonitrile
SMILESCN1CCN(c2ccc(C#N)c(C#N)c2)CC1
InChIInChI=1S/C13H14N4/c1-16-4-6-17(7-5-16)13-3-2-11(9-14)12(8-13)10-15/h2-3,8H,4-7H2,1H3
InChIKeyDBULEXQMSKNSRV-UHFFFAOYSA-N
XLogP1.18
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)benzene-1,2-dicarbonitrile?
The IUPAC name of 4-(4-methylpiperazin-1-yl)benzene-1,2-dicarbonitrile (CID 21029583) is 4-(4-methylpiperazin-1-yl)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)benzene-1,2-dicarbonitrile is CN1CCN(c2ccc(C#N)c(C#N)c2)CC1.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)benzene-1,2-dicarbonitrile?
The InChIKey is DBULEXQMSKNSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4/c1-16-4-6-17(7-5-16)13-3-2-11(9-14)12(8-13)10-15/h2-3,8H,4-7H2,1H3.
What are the key properties of 4-(4-methylpiperazin-1-yl)benzene-1,2-dicarbonitrile?
4-(4-methylpiperazin-1-yl)benzene-1,2-dicarbonitrile has a molecular weight of 226.28 g/mol, XLogP of 1.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 21029583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).