2-(5-chloro-1-methylimidazol-4-yl)-2-(dimethylamino)acetic acid

C8H12ClN3O2 — CID 84740183

IUPAC2-(5-chloro-1-methylimidazol-4-yl)-2-(dimethylamino)acetic acid
SMILESCN(C)C(C(=O)O)c1ncn(C)c1Cl
InChIInChI=1S/C8H12ClN3O2/c1-11(2)6(8(13)14)5-7(9)12(3)4-10-5/h4,6H,1-3H3,(H,13,14)
InChIKeyFAHVFJRUSPRHDB-UHFFFAOYSA-N
MW217.66 g/mol
LogP0.76
Rot. Bonds3

About 2-(5-chloro-1-methylimidazol-4-yl)-2-(dimethylamino)acetic acid

2-(5-chloro-1-methylimidazol-4-yl)-2-(dimethylamino)acetic acid (PubChem CID 84740183) has the molecular formula C8H12ClN3O2 and a molecular weight of 217.66 g/mol. Its IUPAC name is 2-(5-chloro-1-methylimidazol-4-yl)-2-(dimethylamino)acetic acid.

Molecular Properties

Compound Name2-(5-chloro-1-methylimidazol-4-yl)-2-(dimethylamino)acetic acid
PubChem CID84740183
Molecular FormulaC8H12ClN3O2
Molecular Weight217.66 g/mol
Exact Mass217.06
IUPAC Name2-(5-chloro-1-methylimidazol-4-yl)-2-(dimethylamino)acetic acid
SMILESCN(C)C(C(=O)O)c1ncn(C)c1Cl
InChIInChI=1S/C8H12ClN3O2/c1-11(2)6(8(13)14)5-7(9)12(3)4-10-5/h4,6H,1-3H3,(H,13,14)
InChIKeyFAHVFJRUSPRHDB-UHFFFAOYSA-N
XLogP0.76
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.66
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1-methylimidazol-4-yl)-2-(dimethylamino)acetic acid?
The IUPAC name of 2-(5-chloro-1-methylimidazol-4-yl)-2-(dimethylamino)acetic acid (CID 84740183) is 2-(5-chloro-1-methylimidazol-4-yl)-2-(dimethylamino)acetic acid.
What is the SMILES notation for 2-(5-chloro-1-methylimidazol-4-yl)-2-(dimethylamino)acetic acid?
The canonical SMILES for 2-(5-chloro-1-methylimidazol-4-yl)-2-(dimethylamino)acetic acid is CN(C)C(C(=O)O)c1ncn(C)c1Cl.
What is the InChIKey of 2-(5-chloro-1-methylimidazol-4-yl)-2-(dimethylamino)acetic acid?
The InChIKey is FAHVFJRUSPRHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3O2/c1-11(2)6(8(13)14)5-7(9)12(3)4-10-5/h4,6H,1-3H3,(H,13,14).
What are the key properties of 2-(5-chloro-1-methylimidazol-4-yl)-2-(dimethylamino)acetic acid?
2-(5-chloro-1-methylimidazol-4-yl)-2-(dimethylamino)acetic acid has a molecular weight of 217.66 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1-methylimidazol-4-yl)-2-(dimethylamino)acetic acid is sourced from PubChem (CID 84740183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).