4-amino-4-(4-methylpiperazin-1-yl)buta-1,3-diene-1,1,3-tricarbonitrile

C12H14N6 — CID 3691616

IUPAC4-amino-4-(4-methylpiperazin-1-yl)buta-1,3-diene-1,1,3-tricarbonitrile
SMILESCN1CCN(C(N)=C(C#N)C=C(C#N)C#N)CC1
InChIInChI=1S/C12H14N6/c1-17-2-4-18(5-3-17)12(16)11(9-15)6-10(7-13)8-14/h6H,2-5,16H2,1H3
InChIKeySVAMDCNIJMTNCI-UHFFFAOYSA-N
MW242.29 g/mol
LogP-0.10
Rot. Bonds2

About 4-amino-4-(4-methylpiperazin-1-yl)buta-1,3-diene-1,1,3-tricarbonitrile

4-amino-4-(4-methylpiperazin-1-yl)buta-1,3-diene-1,1,3-tricarbonitrile (PubChem CID 3691616) has the molecular formula C12H14N6 and a molecular weight of 242.29 g/mol. Its IUPAC name is 4-amino-4-(4-methylpiperazin-1-yl)buta-1,3-diene-1,1,3-tricarbonitrile.

Molecular Properties

Compound Name4-amino-4-(4-methylpiperazin-1-yl)buta-1,3-diene-1,1,3-tricarbonitrile
PubChem CID3691616
Molecular FormulaC12H14N6
Molecular Weight242.29 g/mol
Exact Mass242.13
IUPAC Name4-amino-4-(4-methylpiperazin-1-yl)buta-1,3-diene-1,1,3-tricarbonitrile
SMILESCN1CCN(C(N)=C(C#N)C=C(C#N)C#N)CC1
InChIInChI=1S/C12H14N6/c1-17-2-4-18(5-3-17)12(16)11(9-15)6-10(7-13)8-14/h6H,2-5,16H2,1H3
InChIKeySVAMDCNIJMTNCI-UHFFFAOYSA-N
XLogP-0.10
TPSA103.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.29
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(4-methylpiperazin-1-yl)buta-1,3-diene-1,1,3-tricarbonitrile?
The IUPAC name of 4-amino-4-(4-methylpiperazin-1-yl)buta-1,3-diene-1,1,3-tricarbonitrile (CID 3691616) is 4-amino-4-(4-methylpiperazin-1-yl)buta-1,3-diene-1,1,3-tricarbonitrile.
What is the SMILES notation for 4-amino-4-(4-methylpiperazin-1-yl)buta-1,3-diene-1,1,3-tricarbonitrile?
The canonical SMILES for 4-amino-4-(4-methylpiperazin-1-yl)buta-1,3-diene-1,1,3-tricarbonitrile is CN1CCN(C(N)=C(C#N)C=C(C#N)C#N)CC1.
What is the InChIKey of 4-amino-4-(4-methylpiperazin-1-yl)buta-1,3-diene-1,1,3-tricarbonitrile?
The InChIKey is SVAMDCNIJMTNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6/c1-17-2-4-18(5-3-17)12(16)11(9-15)6-10(7-13)8-14/h6H,2-5,16H2,1H3.
What are the key properties of 4-amino-4-(4-methylpiperazin-1-yl)buta-1,3-diene-1,1,3-tricarbonitrile?
4-amino-4-(4-methylpiperazin-1-yl)buta-1,3-diene-1,1,3-tricarbonitrile has a molecular weight of 242.29 g/mol, XLogP of -0.10, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(4-methylpiperazin-1-yl)buta-1,3-diene-1,1,3-tricarbonitrile is sourced from PubChem (CID 3691616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).