2-amino-4-iminobuta-1,3-diene-1,1,3-tricarbonitrile

C7H3N5 — CID 101240294

IUPAC2-amino-4-iminobuta-1,3-diene-1,1,3-tricarbonitrile
SMILESN#CC(=C=N)C(N)=C(C#N)C#N
InChIInChI=1S/C7H3N5/c8-1-5(2-9)7(12)6(3-10)4-11/h8H,12H2
InChIKeyBJDTVEFBSUSDAJ-UHFFFAOYSA-N
MW157.14 g/mol
LogP-0.06
Rot. Bonds1

About 2-amino-4-iminobuta-1,3-diene-1,1,3-tricarbonitrile

2-amino-4-iminobuta-1,3-diene-1,1,3-tricarbonitrile (PubChem CID 101240294) has the molecular formula C7H3N5 and a molecular weight of 157.14 g/mol. Its IUPAC name is 2-amino-4-iminobuta-1,3-diene-1,1,3-tricarbonitrile.

Molecular Properties

Compound Name2-amino-4-iminobuta-1,3-diene-1,1,3-tricarbonitrile
PubChem CID101240294
Molecular FormulaC7H3N5
Molecular Weight157.14 g/mol
Exact Mass157.04
IUPAC Name2-amino-4-iminobuta-1,3-diene-1,1,3-tricarbonitrile
SMILESN#CC(=C=N)C(N)=C(C#N)C#N
InChIInChI=1S/C7H3N5/c8-1-5(2-9)7(12)6(3-10)4-11/h8H,12H2
InChIKeyBJDTVEFBSUSDAJ-UHFFFAOYSA-N
XLogP-0.06
TPSA121.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.14
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-iminobuta-1,3-diene-1,1,3-tricarbonitrile?
The IUPAC name of 2-amino-4-iminobuta-1,3-diene-1,1,3-tricarbonitrile (CID 101240294) is 2-amino-4-iminobuta-1,3-diene-1,1,3-tricarbonitrile.
What is the SMILES notation for 2-amino-4-iminobuta-1,3-diene-1,1,3-tricarbonitrile?
The canonical SMILES for 2-amino-4-iminobuta-1,3-diene-1,1,3-tricarbonitrile is N#CC(=C=N)C(N)=C(C#N)C#N.
What is the InChIKey of 2-amino-4-iminobuta-1,3-diene-1,1,3-tricarbonitrile?
The InChIKey is BJDTVEFBSUSDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3N5/c8-1-5(2-9)7(12)6(3-10)4-11/h8H,12H2.
What are the key properties of 2-amino-4-iminobuta-1,3-diene-1,1,3-tricarbonitrile?
2-amino-4-iminobuta-1,3-diene-1,1,3-tricarbonitrile has a molecular weight of 157.14 g/mol, XLogP of -0.06, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-iminobuta-1,3-diene-1,1,3-tricarbonitrile is sourced from PubChem (CID 101240294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).