(E)-3-methyl-2-(methyliminomethyl)pent-2-enenitrile

C8H12N2 — CID 142029965

IUPAC(E)-3-methyl-2-(methyliminomethyl)pent-2-enenitrile
SMILESCC/C(C)=C(C#N)\C=N\C
InChIInChI=1S/C8H12N2/c1-4-7(2)8(5-9)6-10-3/h6H,4H2,1-3H3/b8-7-,10-6+
InChIKeyKJCQBEINJXLXFR-SDHBEMGISA-N
MW136.20 g/mol
LogP1.94
Rot. Bonds2

About (E)-3-methyl-2-(methyliminomethyl)pent-2-enenitrile

(E)-3-methyl-2-(methyliminomethyl)pent-2-enenitrile (PubChem CID 142029965) has the molecular formula C8H12N2 and a molecular weight of 136.20 g/mol. Its IUPAC name is (E)-3-methyl-2-(methyliminomethyl)pent-2-enenitrile.

Molecular Properties

Compound Name(E)-3-methyl-2-(methyliminomethyl)pent-2-enenitrile
PubChem CID142029965
Molecular FormulaC8H12N2
Molecular Weight136.20 g/mol
Exact Mass136.10
IUPAC Name(E)-3-methyl-2-(methyliminomethyl)pent-2-enenitrile
SMILESCC/C(C)=C(C#N)\C=N\C
InChIInChI=1S/C8H12N2/c1-4-7(2)8(5-9)6-10-3/h6H,4H2,1-3H3/b8-7-,10-6+
InChIKeyKJCQBEINJXLXFR-SDHBEMGISA-N
XLogP1.94
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.20
LogP ≤ 51.94
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'}

Analyze (E)-3-methyl-2-(methyliminomethyl)pent-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-2-ethyl-3-fluoro-4-methyliminobut-2-enenitrile
CID 163224598
2-(3-Tert-butyliminopropylidene)propanedinitrile
CID 53957765
3-Methyl-2-(methyliminomethyl)but-2-enenitrile
CID 88559055
3,3,4-trimethyl-2H-pyridine-5-carbonitrile
CID 89857042
4-Ethyl-2,5-dihydropyridine-3-carbonitrile
CID 91015601
(Z)-N,2,3-trimethylpent-2-en-1-imine
CID 91126326
(E)-2-(methyliminomethyl)pent-2-enenitrile
CID 123220848
2-(Ethyliminomethyl)-3-methylbut-2-enenitrile
CID 123604942
3-Methyl-2,3-dihydropyridine-5-carbonitrile
CID 132185218
4-Methyl-2,5-dihydropyridine-3-carbonitrile
CID 140007050
2-[[(Z)-2-ethylpent-2-enyl]iminomethyl]prop-2-enenitrile
CID 155402727
2-ethyl-N,3-dimethylbut-2-en-1-imine
CID 167063120

Frequently Asked Questions

What is the IUPAC name of (E)-3-methyl-2-(methyliminomethyl)pent-2-enenitrile?
The IUPAC name of (E)-3-methyl-2-(methyliminomethyl)pent-2-enenitrile (CID 142029965) is (E)-3-methyl-2-(methyliminomethyl)pent-2-enenitrile.
What is the SMILES notation for (E)-3-methyl-2-(methyliminomethyl)pent-2-enenitrile?
The canonical SMILES for (E)-3-methyl-2-(methyliminomethyl)pent-2-enenitrile is CC/C(C)=C(C#N)\C=N\C.
What is the InChIKey of (E)-3-methyl-2-(methyliminomethyl)pent-2-enenitrile?
The InChIKey is KJCQBEINJXLXFR-SDHBEMGISA-N. The full InChI is InChI=1S/C8H12N2/c1-4-7(2)8(5-9)6-10-3/h6H,4H2,1-3H3/b8-7-,10-6+.
What are the key properties of (E)-3-methyl-2-(methyliminomethyl)pent-2-enenitrile?
(E)-3-methyl-2-(methyliminomethyl)pent-2-enenitrile has a molecular weight of 136.20 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-2-(methyliminomethyl)pent-2-enenitrile is sourced from PubChem (CID 142029965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).