3-chloro-1-(1H-imidazol-2-yl)propane-1,2-diol

C6H9ClN2O2 — CID 171861421

IUPAC3-chloro-1-(1H-imidazol-2-yl)propane-1,2-diol
SMILESOC(CCl)C(O)c1ncc[nH]1
InChIInChI=1S/C6H9ClN2O2/c7-3-4(10)5(11)6-8-1-2-9-6/h1-2,4-5,10-11H,3H2,(H,8,9)
InChIKeyYWTCTNDLIFSHDU-UHFFFAOYSA-N
MW176.60 g/mol
LogP0.04
Rot. Bonds3

About 3-chloro-1-(1H-imidazol-2-yl)propane-1,2-diol

3-chloro-1-(1H-imidazol-2-yl)propane-1,2-diol (PubChem CID 171861421) has the molecular formula C6H9ClN2O2 and a molecular weight of 176.60 g/mol. Its IUPAC name is 3-chloro-1-(1H-imidazol-2-yl)propane-1,2-diol.

Molecular Properties

Compound Name3-chloro-1-(1H-imidazol-2-yl)propane-1,2-diol
PubChem CID171861421
Molecular FormulaC6H9ClN2O2
Molecular Weight176.60 g/mol
Exact Mass176.04
IUPAC Name3-chloro-1-(1H-imidazol-2-yl)propane-1,2-diol
SMILESOC(CCl)C(O)c1ncc[nH]1
InChIInChI=1S/C6H9ClN2O2/c7-3-4(10)5(11)6-8-1-2-9-6/h1-2,4-5,10-11H,3H2,(H,8,9)
InChIKeyYWTCTNDLIFSHDU-UHFFFAOYSA-N
XLogP0.04
TPSA69.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.60
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-[2,3-dihydroxy-3-(1H-imidazol-2-yl)propyl] ethanethioate
CID 170821319
1-(1H-imidazol-2-yl)propan-1-ol;hydrochloride
CID 55254704
1H-imidazol-2-yl(pyridin-2-yl)methanol
CID 75511261
hydroxy(1H-imidazol-2-yl)methanesulfonic acid
CID 174358851
2-(1-methylsulfanylpropan-2-yl)-1H-imidazole
CID 66924438
2-[(2R)-butan-2-yl]-1H-imidazole
CID 89008830
1-(1H-imidazol-2-yl)-4-methylpent-4-en-1-ol
CID 114473977
2,2-bis(1H-imidazol-2-yl)acetic acid;hydrochloride
CID 156696952
2-butan-2-yl-1H-imidazole;ethane
CID 156722843
hydrazine;2-propan-2-yl-1H-imidazole
CID 158955026
2-hepta-1,6-dien-4-yl-1H-imidazole
CID 69448654
1-(5-aminopyrazin-2-yl)-3-chloropropane-1,2-diol
CID 171861554

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(1H-imidazol-2-yl)propane-1,2-diol?
The IUPAC name of 3-chloro-1-(1H-imidazol-2-yl)propane-1,2-diol (CID 171861421) is 3-chloro-1-(1H-imidazol-2-yl)propane-1,2-diol.
What is the SMILES notation for 3-chloro-1-(1H-imidazol-2-yl)propane-1,2-diol?
The canonical SMILES for 3-chloro-1-(1H-imidazol-2-yl)propane-1,2-diol is OC(CCl)C(O)c1ncc[nH]1.
What is the InChIKey of 3-chloro-1-(1H-imidazol-2-yl)propane-1,2-diol?
The InChIKey is YWTCTNDLIFSHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClN2O2/c7-3-4(10)5(11)6-8-1-2-9-6/h1-2,4-5,10-11H,3H2,(H,8,9).
What are the key properties of 3-chloro-1-(1H-imidazol-2-yl)propane-1,2-diol?
3-chloro-1-(1H-imidazol-2-yl)propane-1,2-diol has a molecular weight of 176.60 g/mol, XLogP of 0.04, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(1H-imidazol-2-yl)propane-1,2-diol is sourced from PubChem (CID 171861421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).