2-(but-3-en-2-ylideneamino)acetonitrile

C6H8N2 — CID 123975995

IUPAC2-(but-3-en-2-ylideneamino)acetonitrile
SMILESC=C/C(C)=N/CC#N
InChIInChI=1S/C6H8N2/c1-3-6(2)8-5-4-7/h3H,1,5H2,2H3/b8-6+
InChIKeyVAAAPPQTTVQREH-SOFGYWHQSA-N
MW108.14 g/mol
LogP1.16
Rot. Bonds2

About 2-(but-3-en-2-ylideneamino)acetonitrile

2-(but-3-en-2-ylideneamino)acetonitrile (PubChem CID 123975995) has the molecular formula C6H8N2 and a molecular weight of 108.14 g/mol. Its IUPAC name is 2-(but-3-en-2-ylideneamino)acetonitrile.

Molecular Properties

Compound Name2-(but-3-en-2-ylideneamino)acetonitrile
PubChem CID123975995
Molecular FormulaC6H8N2
Molecular Weight108.14 g/mol
Exact Mass108.07
IUPAC Name2-(but-3-en-2-ylideneamino)acetonitrile
SMILESC=C/C(C)=N/CC#N
InChIInChI=1S/C6H8N2/c1-3-6(2)8-5-4-7/h3H,1,5H2,2H3/b8-6+
InChIKeyVAAAPPQTTVQREH-SOFGYWHQSA-N
XLogP1.16
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.14
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(but-3-en-2-ylideneamino)acetonitrile?
The IUPAC name of 2-(but-3-en-2-ylideneamino)acetonitrile (CID 123975995) is 2-(but-3-en-2-ylideneamino)acetonitrile.
What is the SMILES notation for 2-(but-3-en-2-ylideneamino)acetonitrile?
The canonical SMILES for 2-(but-3-en-2-ylideneamino)acetonitrile is C=C/C(C)=N/CC#N.
What is the InChIKey of 2-(but-3-en-2-ylideneamino)acetonitrile?
The InChIKey is VAAAPPQTTVQREH-SOFGYWHQSA-N. The full InChI is InChI=1S/C6H8N2/c1-3-6(2)8-5-4-7/h3H,1,5H2,2H3/b8-6+.
What are the key properties of 2-(but-3-en-2-ylideneamino)acetonitrile?
2-(but-3-en-2-ylideneamino)acetonitrile has a molecular weight of 108.14 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(but-3-en-2-ylideneamino)acetonitrile is sourced from PubChem (CID 123975995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).