3-(4-chloroimidazol-1-yl)propane-1,2-diol

C6H9ClN2O2 — CID 56628997

IUPAC3-(4-chloroimidazol-1-yl)propane-1,2-diol
SMILESOCC(O)Cn1cnc(Cl)c1
InChIInChI=1S/C6H9ClN2O2/c7-6-2-9(4-8-6)1-5(11)3-10/h2,4-5,10-11H,1,3H2
InChIKeyDUUAMVOQMHILDQ-UHFFFAOYSA-N
MW176.60 g/mol
LogP-0.11
Rot. Bonds3

About 3-(4-chloroimidazol-1-yl)propane-1,2-diol

3-(4-chloroimidazol-1-yl)propane-1,2-diol (PubChem CID 56628997) has the molecular formula C6H9ClN2O2 and a molecular weight of 176.60 g/mol. Its IUPAC name is 3-(4-chloroimidazol-1-yl)propane-1,2-diol.

Molecular Properties

Compound Name3-(4-chloroimidazol-1-yl)propane-1,2-diol
PubChem CID56628997
Molecular FormulaC6H9ClN2O2
Molecular Weight176.60 g/mol
Exact Mass176.04
IUPAC Name3-(4-chloroimidazol-1-yl)propane-1,2-diol
SMILESOCC(O)Cn1cnc(Cl)c1
InChIInChI=1S/C6H9ClN2O2/c7-6-2-9(4-8-6)1-5(11)3-10/h2,4-5,10-11H,1,3H2
InChIKeyDUUAMVOQMHILDQ-UHFFFAOYSA-N
XLogP-0.11
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.60
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloroimidazol-1-yl)propane-1,2-diol?
The IUPAC name of 3-(4-chloroimidazol-1-yl)propane-1,2-diol (CID 56628997) is 3-(4-chloroimidazol-1-yl)propane-1,2-diol.
What is the SMILES notation for 3-(4-chloroimidazol-1-yl)propane-1,2-diol?
The canonical SMILES for 3-(4-chloroimidazol-1-yl)propane-1,2-diol is OCC(O)Cn1cnc(Cl)c1.
What is the InChIKey of 3-(4-chloroimidazol-1-yl)propane-1,2-diol?
The InChIKey is DUUAMVOQMHILDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClN2O2/c7-6-2-9(4-8-6)1-5(11)3-10/h2,4-5,10-11H,1,3H2.
What are the key properties of 3-(4-chloroimidazol-1-yl)propane-1,2-diol?
3-(4-chloroimidazol-1-yl)propane-1,2-diol has a molecular weight of 176.60 g/mol, XLogP of -0.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloroimidazol-1-yl)propane-1,2-diol is sourced from PubChem (CID 56628997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).