[1-[(E)-1-chlorobut-3-ynylideneamino]-2-methylimidazol-4-yl]methyl acetate

C11H12ClN3O2 — CID 138739511

IUPAC[1-[(E)-1-chlorobut-3-ynylideneamino]-2-methylimidazol-4-yl]methyl acetate
SMILESC#CC/C(Cl)=N\n1cc(COC(C)=O)nc1C
InChIInChI=1S/C11H12ClN3O2/c1-4-5-11(12)14-15-6-10(13-8(15)2)7-17-9(3)16/h1,6H,5,7H2,2-3H3/b14-11+
InChIKeyNJETYQNMKSNPKY-SDNWHVSQSA-N
MW253.69 g/mol
LogP1.68
Rot. Bonds4

About [1-[(E)-1-chlorobut-3-ynylideneamino]-2-methylimidazol-4-yl]methyl acetate

[1-[(E)-1-chlorobut-3-ynylideneamino]-2-methylimidazol-4-yl]methyl acetate (PubChem CID 138739511) has the molecular formula C11H12ClN3O2 and a molecular weight of 253.69 g/mol. Its IUPAC name is [1-[(E)-1-chlorobut-3-ynylideneamino]-2-methylimidazol-4-yl]methyl acetate.

Molecular Properties

Compound Name[1-[(E)-1-chlorobut-3-ynylideneamino]-2-methylimidazol-4-yl]methyl acetate
PubChem CID138739511
Molecular FormulaC11H12ClN3O2
Molecular Weight253.69 g/mol
Exact Mass253.06
IUPAC Name[1-[(E)-1-chlorobut-3-ynylideneamino]-2-methylimidazol-4-yl]methyl acetate
SMILESC#CC/C(Cl)=N\n1cc(COC(C)=O)nc1C
InChIInChI=1S/C11H12ClN3O2/c1-4-5-11(12)14-15-6-10(13-8(15)2)7-17-9(3)16/h1,6H,5,7H2,2-3H3/b14-11+
InChIKeyNJETYQNMKSNPKY-SDNWHVSQSA-N
XLogP1.68
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-[(E)-1-chlorobut-3-ynylideneamino]-2-methylimidazol-4-yl]methyl acetate 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 [1-[(E)-1-chlorobut-3-ynylideneamino]-2-methylimidazol-4-yl]methyl acetate?
The IUPAC name of [1-[(E)-1-chlorobut-3-ynylideneamino]-2-methylimidazol-4-yl]methyl acetate (CID 138739511) is [1-[(E)-1-chlorobut-3-ynylideneamino]-2-methylimidazol-4-yl]methyl acetate.
What is the SMILES notation for [1-[(E)-1-chlorobut-3-ynylideneamino]-2-methylimidazol-4-yl]methyl acetate?
The canonical SMILES for [1-[(E)-1-chlorobut-3-ynylideneamino]-2-methylimidazol-4-yl]methyl acetate is C#CC/C(Cl)=N\n1cc(COC(C)=O)nc1C.
What is the InChIKey of [1-[(E)-1-chlorobut-3-ynylideneamino]-2-methylimidazol-4-yl]methyl acetate?
The InChIKey is NJETYQNMKSNPKY-SDNWHVSQSA-N. The full InChI is InChI=1S/C11H12ClN3O2/c1-4-5-11(12)14-15-6-10(13-8(15)2)7-17-9(3)16/h1,6H,5,7H2,2-3H3/b14-11+.
What are the key properties of [1-[(E)-1-chlorobut-3-ynylideneamino]-2-methylimidazol-4-yl]methyl acetate?
[1-[(E)-1-chlorobut-3-ynylideneamino]-2-methylimidazol-4-yl]methyl acetate has a molecular weight of 253.69 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(E)-1-chlorobut-3-ynylideneamino]-2-methylimidazol-4-yl]methyl acetate is sourced from PubChem (CID 138739511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).