1-[5-(chloromethyl)-1,2-oxazol-3-yl]-2-hydroxyethanone

C6H6ClNO3 — CID 158373932

IUPAC1-[5-(chloromethyl)-1,2-oxazol-3-yl]-2-hydroxyethanone
SMILESO=C(CO)c1cc(CCl)on1
InChIInChI=1S/C6H6ClNO3/c7-2-4-1-5(8-11-4)6(10)3-9/h1,9H,2-3H2
InChIKeyDLJFPAHJHUXNNZ-UHFFFAOYSA-N
MW175.57 g/mol
LogP0.59
Rot. Bonds3

About 1-[5-(chloromethyl)-1,2-oxazol-3-yl]-2-hydroxyethanone

1-[5-(chloromethyl)-1,2-oxazol-3-yl]-2-hydroxyethanone (PubChem CID 158373932) has the molecular formula C6H6ClNO3 and a molecular weight of 175.57 g/mol. Its IUPAC name is 1-[5-(chloromethyl)-1,2-oxazol-3-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[5-(chloromethyl)-1,2-oxazol-3-yl]-2-hydroxyethanone
PubChem CID158373932
Molecular FormulaC6H6ClNO3
Molecular Weight175.57 g/mol
Exact Mass175.00
IUPAC Name1-[5-(chloromethyl)-1,2-oxazol-3-yl]-2-hydroxyethanone
SMILESO=C(CO)c1cc(CCl)on1
InChIInChI=1S/C6H6ClNO3/c7-2-4-1-5(8-11-4)6(10)3-9/h1,9H,2-3H2
InChIKeyDLJFPAHJHUXNNZ-UHFFFAOYSA-N
XLogP0.59
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.57
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(chloromethyl)-N,N-dimethyl-1,2-oxazole-3-carboxamide
CID 118543057
1-[3-[5-(chloromethyl)-1,2-oxazol-3-yl]azetidin-1-yl]ethanone
CID 130857119
(2R,3S,4R)-5-[5-(chloromethyl)-1,2-oxazol-3-yl]pentane-1,2,3,4-tetrol
CID 11043207
2-amino-1-(5-ethyl-1,2-oxazol-3-yl)propan-1-one
CID 83827043
5-(2-hydroxyethylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid
CID 61397277
5-[(2-hydroxyethylamino)methyl]-1,2-oxazole-3-carboxylic acid
CID 103238258
5-[(2-chlorophenoxy)methyl]-1,2-oxazole-3-carbohydrazide
CID 63577021
5-[[ethyl(2-hydroxyethyl)amino]methyl]-1,2-oxazole-3-carboxylic acid
CID 61397882
5-(hydroxymethyl)-N-(2,4,6-trimethylphenyl)-1,2-oxazole-3-carboxamide
CID 3073011
5-[[hydroxy(methyl)amino]methyl]-1,2-oxazole-3-carboxylic acid
CID 131122642
methyl 5-(methoxymethyl)-1,2-oxazole-3-carboxylate
CID 13371025
N-[3-(dimethylamino)propyl]-5-(hydroxymethyl)-1,2-oxazole-3-carboxamide
CID 118698825

Frequently Asked Questions

What is the IUPAC name of 1-[5-(chloromethyl)-1,2-oxazol-3-yl]-2-hydroxyethanone?
The IUPAC name of 1-[5-(chloromethyl)-1,2-oxazol-3-yl]-2-hydroxyethanone (CID 158373932) is 1-[5-(chloromethyl)-1,2-oxazol-3-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[5-(chloromethyl)-1,2-oxazol-3-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[5-(chloromethyl)-1,2-oxazol-3-yl]-2-hydroxyethanone is O=C(CO)c1cc(CCl)on1.
What is the InChIKey of 1-[5-(chloromethyl)-1,2-oxazol-3-yl]-2-hydroxyethanone?
The InChIKey is DLJFPAHJHUXNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClNO3/c7-2-4-1-5(8-11-4)6(10)3-9/h1,9H,2-3H2.
What are the key properties of 1-[5-(chloromethyl)-1,2-oxazol-3-yl]-2-hydroxyethanone?
1-[5-(chloromethyl)-1,2-oxazol-3-yl]-2-hydroxyethanone has a molecular weight of 175.57 g/mol, XLogP of 0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(chloromethyl)-1,2-oxazol-3-yl]-2-hydroxyethanone is sourced from PubChem (CID 158373932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).