2-ethyl-1-(2-isocyanoethyl)-4-methylimidazole

C9H13N3 — CID 168830546

IUPAC2-ethyl-1-(2-isocyanoethyl)-4-methylimidazole
SMILES[C-]#[N+]CCn1cc(C)nc1CC
InChIInChI=1S/C9H13N3/c1-4-9-11-8(2)7-12(9)6-5-10-3/h7H,4-6H2,1-2H3
InChIKeyHGALETNKDYZJNI-UHFFFAOYSA-N
MW163.22 g/mol
LogP1.67
Rot. Bonds3

About 2-ethyl-1-(2-isocyanoethyl)-4-methylimidazole

2-ethyl-1-(2-isocyanoethyl)-4-methylimidazole (PubChem CID 168830546) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is 2-ethyl-1-(2-isocyanoethyl)-4-methylimidazole.

Molecular Properties

Compound Name2-ethyl-1-(2-isocyanoethyl)-4-methylimidazole
PubChem CID168830546
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC Name2-ethyl-1-(2-isocyanoethyl)-4-methylimidazole
SMILES[C-]#[N+]CCn1cc(C)nc1CC
InChIInChI=1S/C9H13N3/c1-4-9-11-8(2)7-12(9)6-5-10-3/h7H,4-6H2,1-2H3
InChIKeyHGALETNKDYZJNI-UHFFFAOYSA-N
XLogP1.67
TPSA22.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-ethyl-4-methyl-1-propylimidazole
CID 156794089
(2-ethyl-4-methylimidazol-1-yl)methanamine
CID 141279094
2-(2-ethyl-4-methylimidazol-1-yl)acetaldehyde
CID 89011423
2-ethyl-4-methyl-1-prop-2-enylimidazole
CID 19066610
3-(2-ethyl-4-methylimidazol-1-yl)propanimidamide
CID 42614727
2-ethyl-4-methylimidazol-1-amine
CID 154091770
1-[3-(2-ethyl-4-methylimidazol-1-yl)propoxy]butan-2-ol
CID 126645258
6-[2-(2-ethyl-4-methylimidazol-1-yl)ethyl]-2,4-dihydro-1,3,5-triazine-1,3-diamine
CID 67940125
(1-ethyl-4-methylimidazol-2-yl)methanol
CID 117187857
1-butyl-2,4-dimethylimidazole
CID 69009415
2,4-dimethyl-1-pentylimidazole
CID 134592157
3-(4-methyl-2-undecylimidazol-1-yl)propanenitrile
CID 170847829

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-(2-isocyanoethyl)-4-methylimidazole?
The IUPAC name of 2-ethyl-1-(2-isocyanoethyl)-4-methylimidazole (CID 168830546) is 2-ethyl-1-(2-isocyanoethyl)-4-methylimidazole.
What is the SMILES notation for 2-ethyl-1-(2-isocyanoethyl)-4-methylimidazole?
The canonical SMILES for 2-ethyl-1-(2-isocyanoethyl)-4-methylimidazole is [C-]#[N+]CCn1cc(C)nc1CC.
What is the InChIKey of 2-ethyl-1-(2-isocyanoethyl)-4-methylimidazole?
The InChIKey is HGALETNKDYZJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3/c1-4-9-11-8(2)7-12(9)6-5-10-3/h7H,4-6H2,1-2H3.
What are the key properties of 2-ethyl-1-(2-isocyanoethyl)-4-methylimidazole?
2-ethyl-1-(2-isocyanoethyl)-4-methylimidazole has a molecular weight of 163.22 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-(2-isocyanoethyl)-4-methylimidazole is sourced from PubChem (CID 168830546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).