2-methyl-1H-imidazole-4,5-dicarboxylate

C6H4N2O4-2 — CID 6994440

IUPAC2-methyl-1H-imidazole-4,5-dicarboxylate
SMILESCc1nc(C(=O)[O-])c(C(=O)[O-])[nH]1
InChIInChI=1S/C6H6N2O4/c1-2-7-3(5(9)10)4(8-2)6(11)12/h1H3,(H,7,8)(H,9,10)(H,11,12)/p-2
InChIKeyDCYCQZSHGUXYGP-UHFFFAOYSA-L
MW168.11 g/mol
LogP-2.55
Rot. Bonds2

About 2-methyl-1H-imidazole-4,5-dicarboxylate

2-methyl-1H-imidazole-4,5-dicarboxylate (PubChem CID 6994440) has the molecular formula C6H4N2O4-2 and a molecular weight of 168.11 g/mol. Its IUPAC name is 2-methyl-1H-imidazole-4,5-dicarboxylate.

Molecular Properties

Compound Name2-methyl-1H-imidazole-4,5-dicarboxylate
PubChem CID6994440
Molecular FormulaC6H4N2O4-2
Molecular Weight168.11 g/mol
Exact Mass168.02
IUPAC Name2-methyl-1H-imidazole-4,5-dicarboxylate
SMILESCc1nc(C(=O)[O-])c(C(=O)[O-])[nH]1
InChIInChI=1S/C6H6N2O4/c1-2-7-3(5(9)10)4(8-2)6(11)12/h1H3,(H,7,8)(H,9,10)(H,11,12)/p-2
InChIKeyDCYCQZSHGUXYGP-UHFFFAOYSA-L
XLogP-2.55
TPSA108.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.11
LogP ≤ 5-2.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1H-imidazole-4,5-dicarboxylate?
The IUPAC name of 2-methyl-1H-imidazole-4,5-dicarboxylate (CID 6994440) is 2-methyl-1H-imidazole-4,5-dicarboxylate.
What is the SMILES notation for 2-methyl-1H-imidazole-4,5-dicarboxylate?
The canonical SMILES for 2-methyl-1H-imidazole-4,5-dicarboxylate is Cc1nc(C(=O)[O-])c(C(=O)[O-])[nH]1.
What is the InChIKey of 2-methyl-1H-imidazole-4,5-dicarboxylate?
The InChIKey is DCYCQZSHGUXYGP-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H6N2O4/c1-2-7-3(5(9)10)4(8-2)6(11)12/h1H3,(H,7,8)(H,9,10)(H,11,12)/p-2.
What are the key properties of 2-methyl-1H-imidazole-4,5-dicarboxylate?
2-methyl-1H-imidazole-4,5-dicarboxylate has a molecular weight of 168.11 g/mol, XLogP of -2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1H-imidazole-4,5-dicarboxylate is sourced from PubChem (CID 6994440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).