2-methanimidoyl-3-methylbut-2-enenitrile

C6H8N2 — CID 118689677

IUPAC2-methanimidoyl-3-methylbut-2-enenitrile
SMILES[H]/N=C/C(C#N)=C(C)C
InChIInChI=1S/C6H8N2/c1-5(2)6(3-7)4-8/h3,7H,1-2H3/b7-3+
InChIKeyDVAGRTVZZGXNBP-XVNBXDOJSA-N
MW108.14 g/mol
LogP1.50
Rot. Bonds1

About 2-methanimidoyl-3-methylbut-2-enenitrile

2-methanimidoyl-3-methylbut-2-enenitrile (PubChem CID 118689677) has the molecular formula C6H8N2 and a molecular weight of 108.14 g/mol. Its IUPAC name is 2-methanimidoyl-3-methylbut-2-enenitrile.

Molecular Properties

Compound Name2-methanimidoyl-3-methylbut-2-enenitrile
PubChem CID118689677
Molecular FormulaC6H8N2
Molecular Weight108.14 g/mol
Exact Mass108.07
IUPAC Name2-methanimidoyl-3-methylbut-2-enenitrile
SMILES[H]/N=C/C(C#N)=C(C)C
InChIInChI=1S/C6H8N2/c1-5(2)6(3-7)4-8/h3,7H,1-2H3/b7-3+
InChIKeyDVAGRTVZZGXNBP-XVNBXDOJSA-N
XLogP1.50
TPSA47.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.14
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methanimidoyl-3-methylbut-2-enenitrile?
The IUPAC name of 2-methanimidoyl-3-methylbut-2-enenitrile (CID 118689677) is 2-methanimidoyl-3-methylbut-2-enenitrile.
What is the SMILES notation for 2-methanimidoyl-3-methylbut-2-enenitrile?
The canonical SMILES for 2-methanimidoyl-3-methylbut-2-enenitrile is [H]/N=C/C(C#N)=C(C)C.
What is the InChIKey of 2-methanimidoyl-3-methylbut-2-enenitrile?
The InChIKey is DVAGRTVZZGXNBP-XVNBXDOJSA-N. The full InChI is InChI=1S/C6H8N2/c1-5(2)6(3-7)4-8/h3,7H,1-2H3/b7-3+.
What are the key properties of 2-methanimidoyl-3-methylbut-2-enenitrile?
2-methanimidoyl-3-methylbut-2-enenitrile has a molecular weight of 108.14 g/mol, XLogP of 1.50, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methanimidoyl-3-methylbut-2-enenitrile is sourced from PubChem (CID 118689677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).