4-chloro-1-(3-methylimidazol-4-yl)butane-1,2-diol

C8H13ClN2O2 — CID 171893204

IUPAC4-chloro-1-(3-methylimidazol-4-yl)butane-1,2-diol
SMILESCn1cncc1C(O)C(O)CCCl
InChIInChI=1S/C8H13ClN2O2/c1-11-5-10-4-6(11)8(13)7(12)2-3-9/h4-5,7-8,12-13H,2-3H2,1H3
InChIKeyQEAAMFVWRVWZNZ-UHFFFAOYSA-N
MW204.66 g/mol
LogP0.44
Rot. Bonds4

About 4-chloro-1-(3-methylimidazol-4-yl)butane-1,2-diol

4-chloro-1-(3-methylimidazol-4-yl)butane-1,2-diol (PubChem CID 171893204) has the molecular formula C8H13ClN2O2 and a molecular weight of 204.66 g/mol. Its IUPAC name is 4-chloro-1-(3-methylimidazol-4-yl)butane-1,2-diol.

Molecular Properties

Compound Name4-chloro-1-(3-methylimidazol-4-yl)butane-1,2-diol
PubChem CID171893204
Molecular FormulaC8H13ClN2O2
Molecular Weight204.66 g/mol
Exact Mass204.07
IUPAC Name4-chloro-1-(3-methylimidazol-4-yl)butane-1,2-diol
SMILESCn1cncc1C(O)C(O)CCCl
InChIInChI=1S/C8H13ClN2O2/c1-11-5-10-4-6(11)8(13)7(12)2-3-9/h4-5,7-8,12-13H,2-3H2,1H3
InChIKeyQEAAMFVWRVWZNZ-UHFFFAOYSA-N
XLogP0.44
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.66
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(3-methylimidazol-4-yl)butane-1,2-diol?
The IUPAC name of 4-chloro-1-(3-methylimidazol-4-yl)butane-1,2-diol (CID 171893204) is 4-chloro-1-(3-methylimidazol-4-yl)butane-1,2-diol.
What is the SMILES notation for 4-chloro-1-(3-methylimidazol-4-yl)butane-1,2-diol?
The canonical SMILES for 4-chloro-1-(3-methylimidazol-4-yl)butane-1,2-diol is Cn1cncc1C(O)C(O)CCCl.
What is the InChIKey of 4-chloro-1-(3-methylimidazol-4-yl)butane-1,2-diol?
The InChIKey is QEAAMFVWRVWZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN2O2/c1-11-5-10-4-6(11)8(13)7(12)2-3-9/h4-5,7-8,12-13H,2-3H2,1H3.
What are the key properties of 4-chloro-1-(3-methylimidazol-4-yl)butane-1,2-diol?
4-chloro-1-(3-methylimidazol-4-yl)butane-1,2-diol has a molecular weight of 204.66 g/mol, XLogP of 0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(3-methylimidazol-4-yl)butane-1,2-diol is sourced from PubChem (CID 171893204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).