2-methyl-1H-imidazole-5-carboxylic acid;dihydrate

C5H10N2O4 — CID 69419539

IUPAC2-methyl-1H-imidazole-5-carboxylic acid;dihydrate
SMILESCc1ncc(C(=O)O)[nH]1.O.O
InChIInChI=1S/C5H6N2O2.2H2O/c1-3-6-2-4(7-3)5(8)9;;/h2H,1H3,(H,6,7)(H,8,9);2*1H2
InChIKeyIDRIWFJTHZEGAZ-UHFFFAOYSA-N
MW162.15 g/mol
LogP-1.23
Rot. Bonds1

About 2-methyl-1H-imidazole-5-carboxylic acid;dihydrate

2-methyl-1H-imidazole-5-carboxylic acid;dihydrate (PubChem CID 69419539) has the molecular formula C5H10N2O4 and a molecular weight of 162.15 g/mol. Its IUPAC name is 2-methyl-1H-imidazole-5-carboxylic acid;dihydrate.

Molecular Properties

Compound Name2-methyl-1H-imidazole-5-carboxylic acid;dihydrate
PubChem CID69419539
Molecular FormulaC5H10N2O4
Molecular Weight162.15 g/mol
Exact Mass162.06
IUPAC Name2-methyl-1H-imidazole-5-carboxylic acid;dihydrate
SMILESCc1ncc(C(=O)O)[nH]1.O.O
InChIInChI=1S/C5H6N2O2.2H2O/c1-3-6-2-4(7-3)5(8)9;;/h2H,1H3,(H,6,7)(H,8,9);2*1H2
InChIKeyIDRIWFJTHZEGAZ-UHFFFAOYSA-N
XLogP-1.23
TPSA128.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.15
LogP ≤ 5-1.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1H-imidazole-5-carboxylic acid;dihydrate?
The IUPAC name of 2-methyl-1H-imidazole-5-carboxylic acid;dihydrate (CID 69419539) is 2-methyl-1H-imidazole-5-carboxylic acid;dihydrate.
What is the SMILES notation for 2-methyl-1H-imidazole-5-carboxylic acid;dihydrate?
The canonical SMILES for 2-methyl-1H-imidazole-5-carboxylic acid;dihydrate is Cc1ncc(C(=O)O)[nH]1.O.O.
What is the InChIKey of 2-methyl-1H-imidazole-5-carboxylic acid;dihydrate?
The InChIKey is IDRIWFJTHZEGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O2.2H2O/c1-3-6-2-4(7-3)5(8)9;;/h2H,1H3,(H,6,7)(H,8,9);2*1H2.
What are the key properties of 2-methyl-1H-imidazole-5-carboxylic acid;dihydrate?
2-methyl-1H-imidazole-5-carboxylic acid;dihydrate has a molecular weight of 162.15 g/mol, XLogP of -1.23, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1H-imidazole-5-carboxylic acid;dihydrate is sourced from PubChem (CID 69419539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).