3-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-methylimidazole-4-carboxylic acid

C10H11ClN4O2 — CID 65172745

IUPAC3-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-methylimidazole-4-carboxylic acid
SMILESCc1ncc(C(=O)O)n1Cc1ncc(Cl)n1C
InChIInChI=1S/C10H11ClN4O2/c1-6-12-3-7(10(16)17)15(6)5-9-13-4-8(11)14(9)2/h3-4H,5H2,1-2H3,(H,16,17)
InChIKeyBZHUXRIBNMHUBH-UHFFFAOYSA-N
MW254.68 g/mol
LogP1.32
Rot. Bonds3

About 3-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-methylimidazole-4-carboxylic acid

3-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-methylimidazole-4-carboxylic acid (PubChem CID 65172745) has the molecular formula C10H11ClN4O2 and a molecular weight of 254.68 g/mol. Its IUPAC name is 3-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-methylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-methylimidazole-4-carboxylic acid
PubChem CID65172745
Molecular FormulaC10H11ClN4O2
Molecular Weight254.68 g/mol
Exact Mass254.06
IUPAC Name3-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-methylimidazole-4-carboxylic acid
SMILESCc1ncc(C(=O)O)n1Cc1ncc(Cl)n1C
InChIInChI=1S/C10H11ClN4O2/c1-6-12-3-7(10(16)17)15(6)5-9-13-4-8(11)14(9)2/h3-4H,5H2,1-2H3,(H,16,17)
InChIKeyBZHUXRIBNMHUBH-UHFFFAOYSA-N
XLogP1.32
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.68
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-methylimidazole-4-carboxylic acid?
The IUPAC name of 3-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-methylimidazole-4-carboxylic acid (CID 65172745) is 3-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-methylimidazole-4-carboxylic acid.
What is the SMILES notation for 3-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-methylimidazole-4-carboxylic acid?
The canonical SMILES for 3-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-methylimidazole-4-carboxylic acid is Cc1ncc(C(=O)O)n1Cc1ncc(Cl)n1C.
What is the InChIKey of 3-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-methylimidazole-4-carboxylic acid?
The InChIKey is BZHUXRIBNMHUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN4O2/c1-6-12-3-7(10(16)17)15(6)5-9-13-4-8(11)14(9)2/h3-4H,5H2,1-2H3,(H,16,17).
What are the key properties of 3-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-methylimidazole-4-carboxylic acid?
3-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-methylimidazole-4-carboxylic acid has a molecular weight of 254.68 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 65172745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).