2-(methylamino)penta-1,3-diene-1,1,3-tricarbonitrile

C9H8N4 — CID 59648798

IUPAC2-(methylamino)penta-1,3-diene-1,1,3-tricarbonitrile
SMILESCC=C(C#N)C(NC)=C(C#N)C#N
InChIInChI=1S/C9H8N4/c1-3-7(4-10)9(13-2)8(5-11)6-12/h3,13H,1-2H3
InChIKeyOJNWHZXVDHMMMZ-UHFFFAOYSA-N
MW172.19 g/mol
LogP0.98
Rot. Bonds2

About 2-(methylamino)penta-1,3-diene-1,1,3-tricarbonitrile

2-(methylamino)penta-1,3-diene-1,1,3-tricarbonitrile (PubChem CID 59648798) has the molecular formula C9H8N4 and a molecular weight of 172.19 g/mol. Its IUPAC name is 2-(methylamino)penta-1,3-diene-1,1,3-tricarbonitrile.

Molecular Properties

Compound Name2-(methylamino)penta-1,3-diene-1,1,3-tricarbonitrile
PubChem CID59648798
Molecular FormulaC9H8N4
Molecular Weight172.19 g/mol
Exact Mass172.07
IUPAC Name2-(methylamino)penta-1,3-diene-1,1,3-tricarbonitrile
SMILESCC=C(C#N)C(NC)=C(C#N)C#N
InChIInChI=1S/C9H8N4/c1-3-7(4-10)9(13-2)8(5-11)6-12/h3,13H,1-2H3
InChIKeyOJNWHZXVDHMMMZ-UHFFFAOYSA-N
XLogP0.98
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.19
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(methylamino)penta-1,3-diene-1,1,3-tricarbonitrile?
The IUPAC name of 2-(methylamino)penta-1,3-diene-1,1,3-tricarbonitrile (CID 59648798) is 2-(methylamino)penta-1,3-diene-1,1,3-tricarbonitrile.
What is the SMILES notation for 2-(methylamino)penta-1,3-diene-1,1,3-tricarbonitrile?
The canonical SMILES for 2-(methylamino)penta-1,3-diene-1,1,3-tricarbonitrile is CC=C(C#N)C(NC)=C(C#N)C#N.
What is the InChIKey of 2-(methylamino)penta-1,3-diene-1,1,3-tricarbonitrile?
The InChIKey is OJNWHZXVDHMMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4/c1-3-7(4-10)9(13-2)8(5-11)6-12/h3,13H,1-2H3.
What are the key properties of 2-(methylamino)penta-1,3-diene-1,1,3-tricarbonitrile?
2-(methylamino)penta-1,3-diene-1,1,3-tricarbonitrile has a molecular weight of 172.19 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)penta-1,3-diene-1,1,3-tricarbonitrile is sourced from PubChem (CID 59648798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).