2-(4-bromo-1-methylimidazol-2-yl)acetic acid

C6H7BrN2O2 — CID 175221761

IUPAC2-(4-bromo-1-methylimidazol-2-yl)acetic acid
SMILESCn1cc(Br)nc1CC(=O)O
InChIInChI=1S/C6H7BrN2O2/c1-9-3-4(7)8-5(9)2-6(10)11/h3H,2H2,1H3,(H,10,11)
InChIKeyBTQPDSAGIMOUMR-UHFFFAOYSA-N
MW219.04 g/mol
LogP0.81
Rot. Bonds2

About 2-(4-bromo-1-methylimidazol-2-yl)acetic acid

2-(4-bromo-1-methylimidazol-2-yl)acetic acid (PubChem CID 175221761) has the molecular formula C6H7BrN2O2 and a molecular weight of 219.04 g/mol. Its IUPAC name is 2-(4-bromo-1-methylimidazol-2-yl)acetic acid.

Molecular Properties

Compound Name2-(4-bromo-1-methylimidazol-2-yl)acetic acid
PubChem CID175221761
Molecular FormulaC6H7BrN2O2
Molecular Weight219.04 g/mol
Exact Mass217.97
IUPAC Name2-(4-bromo-1-methylimidazol-2-yl)acetic acid
SMILESCn1cc(Br)nc1CC(=O)O
InChIInChI=1S/C6H7BrN2O2/c1-9-3-4(7)8-5(9)2-6(10)11/h3H,2H2,1H3,(H,10,11)
InChIKeyBTQPDSAGIMOUMR-UHFFFAOYSA-N
XLogP0.81
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.04
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1-methylimidazol-2-yl)acetic acid?
The IUPAC name of 2-(4-bromo-1-methylimidazol-2-yl)acetic acid (CID 175221761) is 2-(4-bromo-1-methylimidazol-2-yl)acetic acid.
What is the SMILES notation for 2-(4-bromo-1-methylimidazol-2-yl)acetic acid?
The canonical SMILES for 2-(4-bromo-1-methylimidazol-2-yl)acetic acid is Cn1cc(Br)nc1CC(=O)O.
What is the InChIKey of 2-(4-bromo-1-methylimidazol-2-yl)acetic acid?
The InChIKey is BTQPDSAGIMOUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrN2O2/c1-9-3-4(7)8-5(9)2-6(10)11/h3H,2H2,1H3,(H,10,11).
What are the key properties of 2-(4-bromo-1-methylimidazol-2-yl)acetic acid?
2-(4-bromo-1-methylimidazol-2-yl)acetic acid has a molecular weight of 219.04 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-1-methylimidazol-2-yl)acetic acid is sourced from PubChem (CID 175221761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).