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2-bromo-3-methylimidazole-4-carboxylic acid

C5H5BrN2O2 — CID 51063809

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-bromo-3-methylimidazole-4-carboxylic acid
SMILESCn1c(C(=O)O)cnc1Br
InChIInChI=1S/C5H5BrN2O2/c1-8-3(4(9)10)2-7-5(8)6/h2H,1H3,(H,9,10)
InChIKeyYFIVDPHEUDUMMF-UHFFFAOYSA-N
MW205.01 g/mol
LogP0.88
Rot. Bonds1

About 2-bromo-3-methylimidazole-4-carboxylic acid

2-bromo-3-methylimidazole-4-carboxylic acid (PubChem CID 51063809) has the molecular formula C5H5BrN2O2 and a molecular weight of 205.01 g/mol. Its IUPAC name is 2-bromo-3-methylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-bromo-3-methylimidazole-4-carboxylic acid
PubChem CID51063809
Molecular FormulaC5H5BrN2O2
Molecular Weight205.01 g/mol
Exact Mass203.95
IUPAC Name2-bromo-3-methylimidazole-4-carboxylic acid
SMILESCn1c(C(=O)O)cnc1Br
InChIInChI=1S/C5H5BrN2O2/c1-8-3(4(9)10)2-7-5(8)6/h2H,1H3,(H,9,10)
InChIKeyYFIVDPHEUDUMMF-UHFFFAOYSA-N
XLogP0.88
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.01
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-methylimidazole-4-carboxylic acid?
The IUPAC name of 2-bromo-3-methylimidazole-4-carboxylic acid (CID 51063809) is 2-bromo-3-methylimidazole-4-carboxylic acid.
What is the SMILES notation for 2-bromo-3-methylimidazole-4-carboxylic acid?
The canonical SMILES for 2-bromo-3-methylimidazole-4-carboxylic acid is Cn1c(C(=O)O)cnc1Br.
What is the InChIKey of 2-bromo-3-methylimidazole-4-carboxylic acid?
The InChIKey is YFIVDPHEUDUMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BrN2O2/c1-8-3(4(9)10)2-7-5(8)6/h2H,1H3,(H,9,10).
What are the key properties of 2-bromo-3-methylimidazole-4-carboxylic acid?
2-bromo-3-methylimidazole-4-carboxylic acid has a molecular weight of 205.01 g/mol, XLogP of 0.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 51063809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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