1-ethyl-3-methyl-2H-imidazol-1-ium-1-carboxylate

C7H12N2O2 — CID 90272873

IUPAC1-ethyl-3-methyl-2H-imidazol-1-ium-1-carboxylate
SMILESCC[N+]1(C(=O)[O-])C=CN(C)C1
InChIInChI=1S/C7H12N2O2/c1-3-9(7(10)11)5-4-8(2)6-9/h4-5H,3,6H2,1-2H3
InChIKeyWFWQZFATDNFAJY-UHFFFAOYSA-N
MW156.18 g/mol
LogP-0.46
Rot. Bonds1

About 1-ethyl-3-methyl-2H-imidazol-1-ium-1-carboxylate

1-ethyl-3-methyl-2H-imidazol-1-ium-1-carboxylate (PubChem CID 90272873) has the molecular formula C7H12N2O2 and a molecular weight of 156.18 g/mol. Its IUPAC name is 1-ethyl-3-methyl-2H-imidazol-1-ium-1-carboxylate.

Molecular Properties

Compound Name1-ethyl-3-methyl-2H-imidazol-1-ium-1-carboxylate
PubChem CID90272873
Molecular FormulaC7H12N2O2
Molecular Weight156.18 g/mol
Exact Mass156.09
IUPAC Name1-ethyl-3-methyl-2H-imidazol-1-ium-1-carboxylate
SMILESCC[N+]1(C(=O)[O-])C=CN(C)C1
InChIInChI=1S/C7H12N2O2/c1-3-9(7(10)11)5-4-8(2)6-9/h4-5H,3,6H2,1-2H3
InChIKeyWFWQZFATDNFAJY-UHFFFAOYSA-N
XLogP-0.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 5-0.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methyl-2H-imidazol-1-ium-1-carboxylate?
The IUPAC name of 1-ethyl-3-methyl-2H-imidazol-1-ium-1-carboxylate (CID 90272873) is 1-ethyl-3-methyl-2H-imidazol-1-ium-1-carboxylate.
What is the SMILES notation for 1-ethyl-3-methyl-2H-imidazol-1-ium-1-carboxylate?
The canonical SMILES for 1-ethyl-3-methyl-2H-imidazol-1-ium-1-carboxylate is CC[N+]1(C(=O)[O-])C=CN(C)C1.
What is the InChIKey of 1-ethyl-3-methyl-2H-imidazol-1-ium-1-carboxylate?
The InChIKey is WFWQZFATDNFAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O2/c1-3-9(7(10)11)5-4-8(2)6-9/h4-5H,3,6H2,1-2H3.
What are the key properties of 1-ethyl-3-methyl-2H-imidazol-1-ium-1-carboxylate?
1-ethyl-3-methyl-2H-imidazol-1-ium-1-carboxylate has a molecular weight of 156.18 g/mol, XLogP of -0.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyl-2H-imidazol-1-ium-1-carboxylate is sourced from PubChem (CID 90272873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).