2-(3-methylimidazol-3-ium-1-yl)acetic acid chloride

C6H9ClN2O2 — CID 11367313

IUPAC2-(3-methylimidazol-3-ium-1-yl)acetic acid chloride
SMILESC[n+]1ccn(CC(=O)O)c1.[Cl-]
InChIInChI=1S/C6H8N2O2.ClH/c1-7-2-3-8(5-7)4-6(9)10;/h2-3,5H,4H2,1H3;1H
InChIKeyDMTJPRGIWDILAE-UHFFFAOYSA-N
MW176.60 g/mol
LogP-3.60
Rot. Bonds2

About 2-(3-methylimidazol-3-ium-1-yl)acetic acid chloride

2-(3-methylimidazol-3-ium-1-yl)acetic acid chloride (PubChem CID 11367313) has the molecular formula C6H9ClN2O2 and a molecular weight of 176.60 g/mol. Its IUPAC name is 2-(3-methylimidazol-3-ium-1-yl)acetic acid chloride.

Molecular Properties

Compound Name2-(3-methylimidazol-3-ium-1-yl)acetic acid chloride
PubChem CID11367313
Molecular FormulaC6H9ClN2O2
Molecular Weight176.60 g/mol
Exact Mass176.04
IUPAC Name2-(3-methylimidazol-3-ium-1-yl)acetic acid chloride
SMILESC[n+]1ccn(CC(=O)O)c1.[Cl-]
InChIInChI=1S/C6H8N2O2.ClH/c1-7-2-3-8(5-7)4-6(9)10;/h2-3,5H,4H2,1H3;1H
InChIKeyDMTJPRGIWDILAE-UHFFFAOYSA-N
XLogP-3.60
TPSA46.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.60
LogP ≤ 5-3.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-(3-methylimidazol-3-ium-1-yl)acetic acid chloride?
The IUPAC name of 2-(3-methylimidazol-3-ium-1-yl)acetic acid chloride (CID 11367313) is 2-(3-methylimidazol-3-ium-1-yl)acetic acid chloride.
What is the SMILES notation for 2-(3-methylimidazol-3-ium-1-yl)acetic acid chloride?
The canonical SMILES for 2-(3-methylimidazol-3-ium-1-yl)acetic acid chloride is C[n+]1ccn(CC(=O)O)c1.[Cl-].
What is the InChIKey of 2-(3-methylimidazol-3-ium-1-yl)acetic acid chloride?
The InChIKey is DMTJPRGIWDILAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2.ClH/c1-7-2-3-8(5-7)4-6(9)10;/h2-3,5H,4H2,1H3;1H.
What are the key properties of 2-(3-methylimidazol-3-ium-1-yl)acetic acid chloride?
2-(3-methylimidazol-3-ium-1-yl)acetic acid chloride has a molecular weight of 176.60 g/mol, XLogP of -3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylimidazol-3-ium-1-yl)acetic acid chloride is sourced from PubChem (CID 11367313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).