ethyl 2-(3-methylimidazol-3-ium-1-yl)acetate chloride

C8H13ClN2O2 — CID 11542996

IUPACethyl 2-(3-methylimidazol-3-ium-1-yl)acetate chloride
SMILESCCOC(=O)Cn1cc[n+](C)c1.[Cl-]
InChIInChI=1S/C8H13N2O2.ClH/c1-3-12-8(11)6-10-5-4-9(2)7-10;/h4-5,7H,3,6H2,1-2H3;1H/q+1;/p-1
InChIKeyPCBZAYBLMIPEQT-UHFFFAOYSA-M
MW204.66 g/mol
LogP-3.12
Rot. Bonds3

About ethyl 2-(3-methylimidazol-3-ium-1-yl)acetate chloride

ethyl 2-(3-methylimidazol-3-ium-1-yl)acetate chloride (PubChem CID 11542996) has the molecular formula C8H13ClN2O2 and a molecular weight of 204.66 g/mol. Its IUPAC name is ethyl 2-(3-methylimidazol-3-ium-1-yl)acetate chloride.

Molecular Properties

Compound Nameethyl 2-(3-methylimidazol-3-ium-1-yl)acetate chloride
PubChem CID11542996
Molecular FormulaC8H13ClN2O2
Molecular Weight204.66 g/mol
Exact Mass204.07
IUPAC Nameethyl 2-(3-methylimidazol-3-ium-1-yl)acetate chloride
SMILESCCOC(=O)Cn1cc[n+](C)c1.[Cl-]
InChIInChI=1S/C8H13N2O2.ClH/c1-3-12-8(11)6-10-5-4-9(2)7-10;/h4-5,7H,3,6H2,1-2H3;1H/q+1;/p-1
InChIKeyPCBZAYBLMIPEQT-UHFFFAOYSA-M
XLogP-3.12
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.66
LogP ≤ 5-3.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methylimidazol-3-ium-1-yl)acetate chloride?
The IUPAC name of ethyl 2-(3-methylimidazol-3-ium-1-yl)acetate chloride (CID 11542996) is ethyl 2-(3-methylimidazol-3-ium-1-yl)acetate chloride.
What is the SMILES notation for ethyl 2-(3-methylimidazol-3-ium-1-yl)acetate chloride?
The canonical SMILES for ethyl 2-(3-methylimidazol-3-ium-1-yl)acetate chloride is CCOC(=O)Cn1cc[n+](C)c1.[Cl-].
What is the InChIKey of ethyl 2-(3-methylimidazol-3-ium-1-yl)acetate chloride?
The InChIKey is PCBZAYBLMIPEQT-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H13N2O2.ClH/c1-3-12-8(11)6-10-5-4-9(2)7-10;/h4-5,7H,3,6H2,1-2H3;1H/q+1;/p-1.
What are the key properties of ethyl 2-(3-methylimidazol-3-ium-1-yl)acetate chloride?
ethyl 2-(3-methylimidazol-3-ium-1-yl)acetate chloride has a molecular weight of 204.66 g/mol, XLogP of -3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methylimidazol-3-ium-1-yl)acetate chloride is sourced from PubChem (CID 11542996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).