(3,5-dimethylimidazol-4-yl) formate

C6H8N2O2 — CID 174396846

IUPAC(3,5-dimethylimidazol-4-yl) formate
SMILESCc1ncn(C)c1OC=O
InChIInChI=1S/C6H8N2O2/c1-5-6(10-4-9)8(2)3-7-5/h3-4H,1-2H3
InChIKeyJEFXITSNKBKNDH-UHFFFAOYSA-N
MW140.14 g/mol
LogP0.26
Rot. Bonds2

About (3,5-dimethylimidazol-4-yl) formate

(3,5-dimethylimidazol-4-yl) formate (PubChem CID 174396846) has the molecular formula C6H8N2O2 and a molecular weight of 140.14 g/mol. Its IUPAC name is (3,5-dimethylimidazol-4-yl) formate.

Molecular Properties

Compound Name(3,5-dimethylimidazol-4-yl) formate
PubChem CID174396846
Molecular FormulaC6H8N2O2
Molecular Weight140.14 g/mol
Exact Mass140.06
IUPAC Name(3,5-dimethylimidazol-4-yl) formate
SMILESCc1ncn(C)c1OC=O
InChIInChI=1S/C6H8N2O2/c1-5-6(10-4-9)8(2)3-7-5/h3-4H,1-2H3
InChIKeyJEFXITSNKBKNDH-UHFFFAOYSA-N
XLogP0.26
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-Dimethylaminomethyl-4-imidazole-4-carboxylic acid
CID 129782387
(2-Chloro-1,5-dimethylimidazol-4-yl) ethyl carbonate
CID 21652110
(2-Chloro-3,5-dimethylimidazol-4-yl) ethyl carbonate
CID 21652111
(2-Ethyl-5-methyl-1-propylimidazol-4-yl) hydrogen carbonate
CID 22938837
(2-Ethyl-5-methyl-3-propylimidazol-4-yl) hydrogen carbonate
CID 22938859
1-(4-methoxy-1-methyl-1H-imidazol-5-yl)methanamine
CID 53629168
5-Methoxy-1,2,4-trimethylimidazole
CID 58059400
5-Methoxy-1,4-dimethylimidazole
CID 60027858
4-Methoxy-1,5-dimethylimidazole
CID 60096149
2,5-Dimethoxy-1-methylimidazole-4-carbonitrile
CID 69342230
1-Tert-butyl-5-methoxy-4-methylimidazole
CID 146378071
1-Tert-butyl-4-methoxy-5-methylimidazole
CID 146379748

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylimidazol-4-yl) formate?
The IUPAC name of (3,5-dimethylimidazol-4-yl) formate (CID 174396846) is (3,5-dimethylimidazol-4-yl) formate.
What is the SMILES notation for (3,5-dimethylimidazol-4-yl) formate?
The canonical SMILES for (3,5-dimethylimidazol-4-yl) formate is Cc1ncn(C)c1OC=O.
What is the InChIKey of (3,5-dimethylimidazol-4-yl) formate?
The InChIKey is JEFXITSNKBKNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2/c1-5-6(10-4-9)8(2)3-7-5/h3-4H,1-2H3.
What are the key properties of (3,5-dimethylimidazol-4-yl) formate?
(3,5-dimethylimidazol-4-yl) formate has a molecular weight of 140.14 g/mol, XLogP of 0.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylimidazol-4-yl) formate is sourced from PubChem (CID 174396846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).