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

C8H13ClN2O2 — CID 171894848

IUPAC4-chloro-1-(1-methylimidazol-4-yl)butane-1,2-diol
SMILESCn1cnc(C(O)C(O)CCCl)c1
InChIInChI=1S/C8H13ClN2O2/c1-11-4-6(10-5-11)8(13)7(12)2-3-9/h4-5,7-8,12-13H,2-3H2,1H3
InChIKeySQJFNSZATMWUGI-UHFFFAOYSA-N
MW204.66 g/mol
LogP0.44
Rot. Bonds4

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

4-chloro-1-(1-methylimidazol-4-yl)butane-1,2-diol (PubChem CID 171894848) has the molecular formula C8H13ClN2O2 and a molecular weight of 204.66 g/mol. Its IUPAC name is 4-chloro-1-(1-methylimidazol-4-yl)butane-1,2-diol.

Molecular Properties

Compound Name4-chloro-1-(1-methylimidazol-4-yl)butane-1,2-diol
PubChem CID171894848
Molecular FormulaC8H13ClN2O2
Molecular Weight204.66 g/mol
Exact Mass204.07
IUPAC Name4-chloro-1-(1-methylimidazol-4-yl)butane-1,2-diol
SMILESCn1cnc(C(O)C(O)CCCl)c1
InChIInChI=1S/C8H13ClN2O2/c1-11-4-6(10-5-11)8(13)7(12)2-3-9/h4-5,7-8,12-13H,2-3H2,1H3
InChIKeySQJFNSZATMWUGI-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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Related Compounds

1-(1-methylimidazol-4-yl)propane-1,2-diol
CID 130508965
2-amino-1-(1-methylimidazol-4-yl)propan-1-ol
CID 130598579
4-methoxy-2-methyl-1-(1-methylimidazol-4-yl)butan-1-ol
CID 107978695
(1R)-2,2,2-trifluoro-1-(1-methylimidazol-4-yl)ethanol
CID 130508957
ethyl 2,3-dihydroxy-3-(1-methylimidazol-4-yl)propanoate
CID 171867145
2-amino-3-hydroxy-3-(1-methylimidazol-4-yl)propanoic acid
CID 130598586
2-cyclopropyl-1-(1-methylimidazol-4-yl)propan-1-ol
CID 130509808
4-chloro-1-(3-methylimidazol-4-yl)butane-1,2-diol
CID 171893204
(1S)-1-(1-methylimidazol-4-yl)ethanamine
CID 96637865
4-(1-chloropropyl)-1-methylimidazole
CID 130509834
2-(3,5-dimethylphenyl)-1-(1-methylimidazol-4-yl)ethanol
CID 107978156
(1R)-1-(1-methylimidazol-4-yl)ethanamine;dihydrochloride
CID 162341661

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(1-methylimidazol-4-yl)butane-1,2-diol?
The IUPAC name of 4-chloro-1-(1-methylimidazol-4-yl)butane-1,2-diol (CID 171894848) is 4-chloro-1-(1-methylimidazol-4-yl)butane-1,2-diol.
What is the SMILES notation for 4-chloro-1-(1-methylimidazol-4-yl)butane-1,2-diol?
The canonical SMILES for 4-chloro-1-(1-methylimidazol-4-yl)butane-1,2-diol is Cn1cnc(C(O)C(O)CCCl)c1.
What is the InChIKey of 4-chloro-1-(1-methylimidazol-4-yl)butane-1,2-diol?
The InChIKey is SQJFNSZATMWUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN2O2/c1-11-4-6(10-5-11)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-(1-methylimidazol-4-yl)butane-1,2-diol?
4-chloro-1-(1-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-(1-methylimidazol-4-yl)butane-1,2-diol is sourced from PubChem (CID 171894848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).