2-(5-methyl-1H-imidazol-4-yl)acetic acid;hydrochloride

C6H9ClN2O2 — CID 86811824

IUPAC2-(5-methyl-1H-imidazol-4-yl)acetic acid;hydrochloride
SMILESCc1[nH]cnc1CC(=O)O.Cl
InChIInChI=1S/C6H8N2O2.ClH/c1-4-5(2-6(9)10)8-3-7-4;/h3H,2H2,1H3,(H,7,8)(H,9,10);1H
InChIKeyDADBHRWTRQHTTO-UHFFFAOYSA-N
MW176.60 g/mol
LogP0.77
Rot. Bonds2

About 2-(5-methyl-1H-imidazol-4-yl)acetic acid;hydrochloride

2-(5-methyl-1H-imidazol-4-yl)acetic acid;hydrochloride (PubChem CID 86811824) has the molecular formula C6H9ClN2O2 and a molecular weight of 176.60 g/mol. Its IUPAC name is 2-(5-methyl-1H-imidazol-4-yl)acetic acid;hydrochloride.

Molecular Properties

Compound Name2-(5-methyl-1H-imidazol-4-yl)acetic acid;hydrochloride
PubChem CID86811824
Molecular FormulaC6H9ClN2O2
Molecular Weight176.60 g/mol
Exact Mass176.04
IUPAC Name2-(5-methyl-1H-imidazol-4-yl)acetic acid;hydrochloride
SMILESCc1[nH]cnc1CC(=O)O.Cl
InChIInChI=1S/C6H8N2O2.ClH/c1-4-5(2-6(9)10)8-3-7-4;/h3H,2H2,1H3,(H,7,8)(H,9,10);1H
InChIKeyDADBHRWTRQHTTO-UHFFFAOYSA-N
XLogP0.77
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.60
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-Me-IAA
CID 22359367
2-(4-iodo-1H-imidazol-5-yl)acetic acid
CID 44427629
2-(5-(Trifluoromethyl)-1H-imidazol-4-yl)acetic acid
CID 71464037
2-[5-methyl-2-(trifluoromethyl)-1H-imidazol-4-yl]acetic acid
CID 130118632
2,2-difluoro-2-(4-methyl-1H-imidazol-5-yl)acetic acid
CID 165674960
2,2-difluoro-1-(4-methyl-1H-imidazol-5-yl)cyclopropane-1-carboxylic acid
CID 165676670
2-amino-2-(2-fluoro-5-methyl-1H-imidazol-4-yl)acetic acid
CID 178096030
2-amino-2-(4-methyl-1H-imidazol-5-yl)acetic acid
CID 3662394
2-hydroxy-2-(4-methyl-1H-imidazol-5-yl)acetic acid
CID 11095477
2-(4-methyl-1H-imidazol-5-yl)ethan-1-ol
CID 12456212
ethyl 2-(5-methyl-1H-imidazol-4-yl)acetate
CID 12543860
2-[2-(5-methyl-1H-imidazol-4-yl)ethoxy]acetic acid
CID 19766364

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-1H-imidazol-4-yl)acetic acid;hydrochloride?
The IUPAC name of 2-(5-methyl-1H-imidazol-4-yl)acetic acid;hydrochloride (CID 86811824) is 2-(5-methyl-1H-imidazol-4-yl)acetic acid;hydrochloride.
What is the SMILES notation for 2-(5-methyl-1H-imidazol-4-yl)acetic acid;hydrochloride?
The canonical SMILES for 2-(5-methyl-1H-imidazol-4-yl)acetic acid;hydrochloride is Cc1[nH]cnc1CC(=O)O.Cl.
What is the InChIKey of 2-(5-methyl-1H-imidazol-4-yl)acetic acid;hydrochloride?
The InChIKey is DADBHRWTRQHTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2.ClH/c1-4-5(2-6(9)10)8-3-7-4;/h3H,2H2,1H3,(H,7,8)(H,9,10);1H.
What are the key properties of 2-(5-methyl-1H-imidazol-4-yl)acetic acid;hydrochloride?
2-(5-methyl-1H-imidazol-4-yl)acetic acid;hydrochloride has a molecular weight of 176.60 g/mol, XLogP of 0.77, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-1H-imidazol-4-yl)acetic acid;hydrochloride is sourced from PubChem (CID 86811824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).