1H-imidazole;dihydrate

C3H8N2O2 — CID 67700139

IUPAC1H-imidazole;dihydrate
SMILESO.O.c1c[nH]cn1
InChIInChI=1S/C3H4N2.2H2O/c1-2-5-3-4-1;;/h1-3H,(H,4,5);2*1H2
InChIKeyTVUYUQURAJOQGJ-UHFFFAOYSA-N
MW104.11 g/mol
LogP-1.24
Rot. Bonds

About 1H-imidazole;dihydrate

1H-imidazole;dihydrate (PubChem CID 67700139) has the molecular formula C3H8N2O2 and a molecular weight of 104.11 g/mol. Its IUPAC name is 1H-imidazole;dihydrate.

Molecular Properties

Compound Name1H-imidazole;dihydrate
PubChem CID67700139
Molecular FormulaC3H8N2O2
Molecular Weight104.11 g/mol
Exact Mass104.06
IUPAC Name1H-imidazole;dihydrate
SMILESO.O.c1c[nH]cn1
InChIInChI=1S/C3H4N2.2H2O/c1-2-5-3-4-1;;/h1-3H,(H,4,5);2*1H2
InChIKeyTVUYUQURAJOQGJ-UHFFFAOYSA-N
XLogP-1.24
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.11
LogP ≤ 5-1.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1H-imidazole;dihydrate?
The IUPAC name of 1H-imidazole;dihydrate (CID 67700139) is 1H-imidazole;dihydrate.
What is the SMILES notation for 1H-imidazole;dihydrate?
The canonical SMILES for 1H-imidazole;dihydrate is O.O.c1c[nH]cn1.
What is the InChIKey of 1H-imidazole;dihydrate?
The InChIKey is TVUYUQURAJOQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N2.2H2O/c1-2-5-3-4-1;;/h1-3H,(H,4,5);2*1H2.
What are the key properties of 1H-imidazole;dihydrate?
1H-imidazole;dihydrate has a molecular weight of 104.11 g/mol, XLogP of -1.24, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-imidazole;dihydrate is sourced from PubChem (CID 67700139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).