(4,5-dicyano-2,3-dimethylimidazol-3-ium-1-yl)methyl formate

C9H9N4O2+ — CID 89398040

IUPAC(4,5-dicyano-2,3-dimethylimidazol-3-ium-1-yl)methyl formate
SMILESCc1n(COC=O)c(C#N)c(C#N)[n+]1C
InChIInChI=1S/C9H9N4O2/c1-7-12(2)8(3-10)9(4-11)13(7)5-15-6-14/h6H,5H2,1-2H3/q+1
InChIKeyHDJOTEDCVYIKIQ-UHFFFAOYSA-N
MW205.20 g/mol
LogP-0.51
Rot. Bonds3

About (4,5-dicyano-2,3-dimethylimidazol-3-ium-1-yl)methyl formate

(4,5-dicyano-2,3-dimethylimidazol-3-ium-1-yl)methyl formate (PubChem CID 89398040) has the molecular formula C9H9N4O2+ and a molecular weight of 205.20 g/mol. Its IUPAC name is (4,5-dicyano-2,3-dimethylimidazol-3-ium-1-yl)methyl formate.

Molecular Properties

Compound Name(4,5-dicyano-2,3-dimethylimidazol-3-ium-1-yl)methyl formate
PubChem CID89398040
Molecular FormulaC9H9N4O2+
Molecular Weight205.20 g/mol
Exact Mass205.07
IUPAC Name(4,5-dicyano-2,3-dimethylimidazol-3-ium-1-yl)methyl formate
SMILESCc1n(COC=O)c(C#N)c(C#N)[n+]1C
InChIInChI=1S/C9H9N4O2/c1-7-12(2)8(3-10)9(4-11)13(7)5-15-6-14/h6H,5H2,1-2H3/q+1
InChIKeyHDJOTEDCVYIKIQ-UHFFFAOYSA-N
XLogP-0.51
TPSA82.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.20
LogP ≤ 5-0.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1,2-Dimethyl-1H-imidazole-4,5-dicarbonitrile
CID 15721927
2-Ethyl-4-methyl-1-ethylcyanoimidazole
CID 82415066
2-Formyl-1-methyl-1h-imidazole-4,5-dicarbonitrile
CID 129881069
2-Methyl-1-propyl-4,5-dicyanoimidazole
CID 130708369
1-(2-Fluoroethyl)-2-methylimidazole-4,5-dicarbonitrile
CID 130668229
Methyl 3-(4,5-dicyanoimidazol-1-yl)propanoate
CID 112594951
1-Methyl-2-propylimidazole-4,5-dicarbonitrile
CID 12166067
1-Methyl-2-methoxy-4,5-imidazoledicarbonitrile
CID 14416588
1-Ethyl-2-methylimidazole-4,5-dicarbonitrile
CID 15721935
Sodium 2-(4,5-dicyano-2-methylimidazol-1-yl)acetate
CID 20771419
2-(4,5-Dicyano-2-methylimidazol-1-yl)acetic acid
CID 20771420
1,2,5-Trimethylimidazole-4-carbonitrile
CID 20817994

Frequently Asked Questions

What is the IUPAC name of (4,5-dicyano-2,3-dimethylimidazol-3-ium-1-yl)methyl formate?
The IUPAC name of (4,5-dicyano-2,3-dimethylimidazol-3-ium-1-yl)methyl formate (CID 89398040) is (4,5-dicyano-2,3-dimethylimidazol-3-ium-1-yl)methyl formate.
What is the SMILES notation for (4,5-dicyano-2,3-dimethylimidazol-3-ium-1-yl)methyl formate?
The canonical SMILES for (4,5-dicyano-2,3-dimethylimidazol-3-ium-1-yl)methyl formate is Cc1n(COC=O)c(C#N)c(C#N)[n+]1C.
What is the InChIKey of (4,5-dicyano-2,3-dimethylimidazol-3-ium-1-yl)methyl formate?
The InChIKey is HDJOTEDCVYIKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N4O2/c1-7-12(2)8(3-10)9(4-11)13(7)5-15-6-14/h6H,5H2,1-2H3/q+1.
What are the key properties of (4,5-dicyano-2,3-dimethylimidazol-3-ium-1-yl)methyl formate?
(4,5-dicyano-2,3-dimethylimidazol-3-ium-1-yl)methyl formate has a molecular weight of 205.20 g/mol, XLogP of -0.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dicyano-2,3-dimethylimidazol-3-ium-1-yl)methyl formate is sourced from PubChem (CID 89398040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).