3-methyl-2-(methyliminomethyl)but-2-enenitrile

C7H10N2 — CID 88559055

IUPAC3-methyl-2-(methyliminomethyl)but-2-enenitrile
SMILESC/N=C/C(C#N)=C(C)C
InChIInChI=1S/C7H10N2/c1-6(2)7(4-8)5-9-3/h5H,1-3H3/b9-5+
InChIKeyGIZLZWCVHLZMGC-WEVVVXLNSA-N
MW122.17 g/mol
LogP1.55
Rot. Bonds1

About 3-methyl-2-(methyliminomethyl)but-2-enenitrile

3-methyl-2-(methyliminomethyl)but-2-enenitrile (PubChem CID 88559055) has the molecular formula C7H10N2 and a molecular weight of 122.17 g/mol. Its IUPAC name is 3-methyl-2-(methyliminomethyl)but-2-enenitrile.

Molecular Properties

Compound Name3-methyl-2-(methyliminomethyl)but-2-enenitrile
PubChem CID88559055
Molecular FormulaC7H10N2
Molecular Weight122.17 g/mol
Exact Mass122.08
IUPAC Name3-methyl-2-(methyliminomethyl)but-2-enenitrile
SMILESC/N=C/C(C#N)=C(C)C
InChIInChI=1S/C7H10N2/c1-6(2)7(4-8)5-9-3/h5H,1-3H3/b9-5+
InChIKeyGIZLZWCVHLZMGC-WEVVVXLNSA-N
XLogP1.55
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.17
LogP ≤ 51.55
H-Bond Donors ≤ 50
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 3-methyl-2-(methyliminomethyl)but-2-enenitrile?
The IUPAC name of 3-methyl-2-(methyliminomethyl)but-2-enenitrile (CID 88559055) is 3-methyl-2-(methyliminomethyl)but-2-enenitrile.
What is the SMILES notation for 3-methyl-2-(methyliminomethyl)but-2-enenitrile?
The canonical SMILES for 3-methyl-2-(methyliminomethyl)but-2-enenitrile is C/N=C/C(C#N)=C(C)C.
What is the InChIKey of 3-methyl-2-(methyliminomethyl)but-2-enenitrile?
The InChIKey is GIZLZWCVHLZMGC-WEVVVXLNSA-N. The full InChI is InChI=1S/C7H10N2/c1-6(2)7(4-8)5-9-3/h5H,1-3H3/b9-5+.
What are the key properties of 3-methyl-2-(methyliminomethyl)but-2-enenitrile?
3-methyl-2-(methyliminomethyl)but-2-enenitrile has a molecular weight of 122.17 g/mol, XLogP of 1.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(methyliminomethyl)but-2-enenitrile is sourced from PubChem (CID 88559055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).