1-(1H-imidazol-2-yl)butane-1,1,2,2-tetrol

C7H12N2O4 — CID 54115026

IUPAC1-(1H-imidazol-2-yl)butane-1,1,2,2-tetrol
SMILESCCC(O)(O)C(O)(O)c1ncc[nH]1
InChIInChI=1S/C7H12N2O4/c1-2-6(10,11)7(12,13)5-8-3-4-9-5/h3-4,10-13H,2H2,1H3,(H,8,9)
InChIKeyNJTDZOZRRHHLQA-UHFFFAOYSA-N
MW188.18 g/mol
LogP-1.36
Rot. Bonds3

About 1-(1H-imidazol-2-yl)butane-1,1,2,2-tetrol

1-(1H-imidazol-2-yl)butane-1,1,2,2-tetrol (PubChem CID 54115026) has the molecular formula C7H12N2O4 and a molecular weight of 188.18 g/mol. Its IUPAC name is 1-(1H-imidazol-2-yl)butane-1,1,2,2-tetrol.

Molecular Properties

Compound Name1-(1H-imidazol-2-yl)butane-1,1,2,2-tetrol
PubChem CID54115026
Molecular FormulaC7H12N2O4
Molecular Weight188.18 g/mol
Exact Mass188.08
IUPAC Name1-(1H-imidazol-2-yl)butane-1,1,2,2-tetrol
SMILESCCC(O)(O)C(O)(O)c1ncc[nH]1
InChIInChI=1S/C7H12N2O4/c1-2-6(10,11)7(12,13)5-8-3-4-9-5/h3-4,10-13H,2H2,1H3,(H,8,9)
InChIKeyNJTDZOZRRHHLQA-UHFFFAOYSA-N
XLogP-1.36
TPSA109.60 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-1.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-imidazol-2-yl)butane-1,1,2,2-tetrol?
The IUPAC name of 1-(1H-imidazol-2-yl)butane-1,1,2,2-tetrol (CID 54115026) is 1-(1H-imidazol-2-yl)butane-1,1,2,2-tetrol.
What is the SMILES notation for 1-(1H-imidazol-2-yl)butane-1,1,2,2-tetrol?
The canonical SMILES for 1-(1H-imidazol-2-yl)butane-1,1,2,2-tetrol is CCC(O)(O)C(O)(O)c1ncc[nH]1.
What is the InChIKey of 1-(1H-imidazol-2-yl)butane-1,1,2,2-tetrol?
The InChIKey is NJTDZOZRRHHLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O4/c1-2-6(10,11)7(12,13)5-8-3-4-9-5/h3-4,10-13H,2H2,1H3,(H,8,9).
What are the key properties of 1-(1H-imidazol-2-yl)butane-1,1,2,2-tetrol?
1-(1H-imidazol-2-yl)butane-1,1,2,2-tetrol has a molecular weight of 188.18 g/mol, XLogP of -1.36, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-imidazol-2-yl)butane-1,1,2,2-tetrol is sourced from PubChem (CID 54115026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).