5-isocyano-3-methylpent-2-ene

C7H11N — CID 141411180

IUPAC5-isocyano-3-methylpent-2-ene
SMILES[C-]#[N+]CCC(C)=CC
InChIInChI=1S/C7H11N/c1-4-7(2)5-6-8-3/h4H,5-6H2,1-2H3
InChIKeyCKRXDBWEPQGSAB-UHFFFAOYSA-N
MW109.17 g/mol
LogP2.26
Rot. Bonds2

About 5-isocyano-3-methylpent-2-ene

5-isocyano-3-methylpent-2-ene (PubChem CID 141411180) has the molecular formula C7H11N and a molecular weight of 109.17 g/mol. Its IUPAC name is 5-isocyano-3-methylpent-2-ene.

Molecular Properties

Compound Name5-isocyano-3-methylpent-2-ene
PubChem CID141411180
Molecular FormulaC7H11N
Molecular Weight109.17 g/mol
Exact Mass109.09
IUPAC Name5-isocyano-3-methylpent-2-ene
SMILES[C-]#[N+]CCC(C)=CC
InChIInChI=1S/C7H11N/c1-4-7(2)5-6-8-3/h4H,5-6H2,1-2H3
InChIKeyCKRXDBWEPQGSAB-UHFFFAOYSA-N
XLogP2.26
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.17
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-isocyano-3-methylpent-2-ene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-isocyano-3-methylpent-2-ene?
The IUPAC name of 5-isocyano-3-methylpent-2-ene (CID 141411180) is 5-isocyano-3-methylpent-2-ene.
What is the SMILES notation for 5-isocyano-3-methylpent-2-ene?
The canonical SMILES for 5-isocyano-3-methylpent-2-ene is [C-]#[N+]CCC(C)=CC.
What is the InChIKey of 5-isocyano-3-methylpent-2-ene?
The InChIKey is CKRXDBWEPQGSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N/c1-4-7(2)5-6-8-3/h4H,5-6H2,1-2H3.
What are the key properties of 5-isocyano-3-methylpent-2-ene?
5-isocyano-3-methylpent-2-ene has a molecular weight of 109.17 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-3-methylpent-2-ene is sourced from PubChem (CID 141411180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).