2-amino-4-(dimethylamino)buta-1,3-diene-1,1,3-tricarbonitrile

C9H9N5 — CID 5129187

IUPAC2-amino-4-(dimethylamino)buta-1,3-diene-1,1,3-tricarbonitrile
SMILESCN(C)C=C(C#N)C(N)=C(C#N)C#N
InChIInChI=1S/C9H9N5/c1-14(2)6-8(5-12)9(13)7(3-10)4-11/h6H,13H2,1-2H3
InChIKeyRERURPZPVDXIKF-UHFFFAOYSA-N
MW187.21 g/mol
LogP0.22
Rot. Bonds2

About 2-amino-4-(dimethylamino)buta-1,3-diene-1,1,3-tricarbonitrile

2-amino-4-(dimethylamino)buta-1,3-diene-1,1,3-tricarbonitrile (PubChem CID 5129187) has the molecular formula C9H9N5 and a molecular weight of 187.21 g/mol. Its IUPAC name is 2-amino-4-(dimethylamino)buta-1,3-diene-1,1,3-tricarbonitrile.

Molecular Properties

Compound Name2-amino-4-(dimethylamino)buta-1,3-diene-1,1,3-tricarbonitrile
PubChem CID5129187
Molecular FormulaC9H9N5
Molecular Weight187.21 g/mol
Exact Mass187.09
IUPAC Name2-amino-4-(dimethylamino)buta-1,3-diene-1,1,3-tricarbonitrile
SMILESCN(C)C=C(C#N)C(N)=C(C#N)C#N
InChIInChI=1S/C9H9N5/c1-14(2)6-8(5-12)9(13)7(3-10)4-11/h6H,13H2,1-2H3
InChIKeyRERURPZPVDXIKF-UHFFFAOYSA-N
XLogP0.22
TPSA100.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.21
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-amino-4-(dimethylamino)buta-1,3-diene-1,1,3-tricarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(dimethylamino)buta-1,3-diene-1,1,3-tricarbonitrile?
The IUPAC name of 2-amino-4-(dimethylamino)buta-1,3-diene-1,1,3-tricarbonitrile (CID 5129187) is 2-amino-4-(dimethylamino)buta-1,3-diene-1,1,3-tricarbonitrile.
What is the SMILES notation for 2-amino-4-(dimethylamino)buta-1,3-diene-1,1,3-tricarbonitrile?
The canonical SMILES for 2-amino-4-(dimethylamino)buta-1,3-diene-1,1,3-tricarbonitrile is CN(C)C=C(C#N)C(N)=C(C#N)C#N.
What is the InChIKey of 2-amino-4-(dimethylamino)buta-1,3-diene-1,1,3-tricarbonitrile?
The InChIKey is RERURPZPVDXIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5/c1-14(2)6-8(5-12)9(13)7(3-10)4-11/h6H,13H2,1-2H3.
What are the key properties of 2-amino-4-(dimethylamino)buta-1,3-diene-1,1,3-tricarbonitrile?
2-amino-4-(dimethylamino)buta-1,3-diene-1,1,3-tricarbonitrile has a molecular weight of 187.21 g/mol, XLogP of 0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(dimethylamino)buta-1,3-diene-1,1,3-tricarbonitrile is sourced from PubChem (CID 5129187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).