2-[3-(4,5-dihydro-1H-imidazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile

C14H10N6 — CID 168607188

IUPAC2-[3-(4,5-dihydro-1H-imidazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1cccc(C2=NCCN2)c1
InChIInChI=1S/C14H10N6/c15-7-11(8-16)13(9-17)20-12-3-1-2-10(6-12)14-18-4-5-19-14/h1-3,6,20H,4-5H2,(H,18,19)
InChIKeyVSODMPYBRXBCTA-UHFFFAOYSA-N
MW262.28 g/mol
LogP1.27
Rot. Bonds3

About 2-[3-(4,5-dihydro-1H-imidazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile

2-[3-(4,5-dihydro-1H-imidazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168607188) has the molecular formula C14H10N6 and a molecular weight of 262.28 g/mol. Its IUPAC name is 2-[3-(4,5-dihydro-1H-imidazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[3-(4,5-dihydro-1H-imidazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile
PubChem CID168607188
Molecular FormulaC14H10N6
Molecular Weight262.28 g/mol
Exact Mass262.10
IUPAC Name2-[3-(4,5-dihydro-1H-imidazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1cccc(C2=NCCN2)c1
InChIInChI=1S/C14H10N6/c15-7-11(8-16)13(9-17)20-12-3-1-2-10(6-12)14-18-4-5-19-14/h1-3,6,20H,4-5H2,(H,18,19)
InChIKeyVSODMPYBRXBCTA-UHFFFAOYSA-N
XLogP1.27
TPSA107.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4,5-dihydro-1H-imidazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[3-(4,5-dihydro-1H-imidazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile (CID 168607188) is 2-[3-(4,5-dihydro-1H-imidazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[3-(4,5-dihydro-1H-imidazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[3-(4,5-dihydro-1H-imidazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1cccc(C2=NCCN2)c1.
What is the InChIKey of 2-[3-(4,5-dihydro-1H-imidazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is VSODMPYBRXBCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N6/c15-7-11(8-16)13(9-17)20-12-3-1-2-10(6-12)14-18-4-5-19-14/h1-3,6,20H,4-5H2,(H,18,19).
What are the key properties of 2-[3-(4,5-dihydro-1H-imidazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile?
2-[3-(4,5-dihydro-1H-imidazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 262.28 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4,5-dihydro-1H-imidazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168607188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).