1-ethyl-3-methyl-2H-imidazole formate

C7H13N2O2- — CID 162292973

IUPAC1-ethyl-3-methyl-2H-imidazole formate
SMILESCCN1C=CN(C)C1.O=C[O-]
InChIInChI=1S/C6H12N2.CH2O2/c1-3-8-5-4-7(2)6-8;2-1-3/h4-5H,3,6H2,1-2H3;1H,(H,2,3)/p-1
InChIKeyRCAIAWXCDYJARE-UHFFFAOYSA-M
MW157.19 g/mol
LogP-0.95
Rot. Bonds1

About 1-ethyl-3-methyl-2H-imidazole formate

1-ethyl-3-methyl-2H-imidazole formate (PubChem CID 162292973) has the molecular formula C7H13N2O2- and a molecular weight of 157.19 g/mol. Its IUPAC name is 1-ethyl-3-methyl-2H-imidazole formate.

Molecular Properties

Compound Name1-ethyl-3-methyl-2H-imidazole formate
PubChem CID162292973
Molecular FormulaC7H13N2O2-
Molecular Weight157.19 g/mol
Exact Mass157.10
IUPAC Name1-ethyl-3-methyl-2H-imidazole formate
SMILESCCN1C=CN(C)C1.O=C[O-]
InChIInChI=1S/C6H12N2.CH2O2/c1-3-8-5-4-7(2)6-8;2-1-3/h4-5H,3,6H2,1-2H3;1H,(H,2,3)/p-1
InChIKeyRCAIAWXCDYJARE-UHFFFAOYSA-M
XLogP-0.95
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.19
LogP ≤ 5-0.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methyl-2H-imidazole formate?
The IUPAC name of 1-ethyl-3-methyl-2H-imidazole formate (CID 162292973) is 1-ethyl-3-methyl-2H-imidazole formate.
What is the SMILES notation for 1-ethyl-3-methyl-2H-imidazole formate?
The canonical SMILES for 1-ethyl-3-methyl-2H-imidazole formate is CCN1C=CN(C)C1.O=C[O-].
What is the InChIKey of 1-ethyl-3-methyl-2H-imidazole formate?
The InChIKey is RCAIAWXCDYJARE-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H12N2.CH2O2/c1-3-8-5-4-7(2)6-8;2-1-3/h4-5H,3,6H2,1-2H3;1H,(H,2,3)/p-1.
What are the key properties of 1-ethyl-3-methyl-2H-imidazole formate?
1-ethyl-3-methyl-2H-imidazole formate has a molecular weight of 157.19 g/mol, XLogP of -0.95, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyl-2H-imidazole formate is sourced from PubChem (CID 162292973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).