5-[2-(chloromethyl)-1H-imidazol-5-yl]-3H-1,3-benzoxazol-2-one

C11H8ClN3O2 — CID 116878109

IUPAC5-[2-(chloromethyl)-1H-imidazol-5-yl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(-c3cnc(CCl)[nH]3)ccc2o1
InChIInChI=1S/C11H8ClN3O2/c12-4-10-13-5-8(14-10)6-1-2-9-7(3-6)15-11(16)17-9/h1-3,5H,4H2,(H,13,14)(H,15,16)
InChIKeyRWNAUFVLUPSJCY-UHFFFAOYSA-N
MW249.66 g/mol
LogP2.25
Rot. Bonds2

About 5-[2-(chloromethyl)-1H-imidazol-5-yl]-3H-1,3-benzoxazol-2-one

5-[2-(chloromethyl)-1H-imidazol-5-yl]-3H-1,3-benzoxazol-2-one (PubChem CID 116878109) has the molecular formula C11H8ClN3O2 and a molecular weight of 249.66 g/mol. Its IUPAC name is 5-[2-(chloromethyl)-1H-imidazol-5-yl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[2-(chloromethyl)-1H-imidazol-5-yl]-3H-1,3-benzoxazol-2-one
PubChem CID116878109
Molecular FormulaC11H8ClN3O2
Molecular Weight249.66 g/mol
Exact Mass249.03
IUPAC Name5-[2-(chloromethyl)-1H-imidazol-5-yl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(-c3cnc(CCl)[nH]3)ccc2o1
InChIInChI=1S/C11H8ClN3O2/c12-4-10-13-5-8(14-10)6-1-2-9-7(3-6)15-11(16)17-9/h1-3,5H,4H2,(H,13,14)(H,15,16)
InChIKeyRWNAUFVLUPSJCY-UHFFFAOYSA-N
XLogP2.25
TPSA74.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.66
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(2-sulfanylethyl)-1H-imidazol-5-yl]-3H-1,3-benzoxazol-2-one
CID 116879346
5-[2-(2-amino-1-hydroxyethyl)-1H-imidazol-5-yl]-3H-1,3-benzoxazol-2-one
CID 116881708
2-[5-(2-oxo-3H-1,3-benzoxazol-5-yl)-1H-imidazol-2-yl]butanenitrile
CID 116883173
5-pyridin-4-yl-3H-1,3-benzoxazol-2-one
CID 12851329
2-(chloromethyl)-5-phenyl-1H-imidazole;hydrochloride
CID 139644021
5-[2-(sulfanylmethyl)pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one
CID 116900382
6-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrimidine-4-carbaldehyde
CID 116857787
5-[2-(bromomethyl)-1,3-thiazol-4-yl]-3H-1,3-benzoxazol-2-one
CID 116970352
5-(2,5-dimethylpyrazol-3-yl)-3H-1,3-benzoxazol-2-one
CID 116856803
5-[2-(2-sulfanylethyl)-1H-imidazol-5-yl]-1,3-dihydrobenzimidazol-2-one
CID 116879340
5-(2-bromo-1,3-thiazol-4-yl)-3H-1,3-benzoxazol-2-one
CID 116968071
5-(2-chloroethylamino)-3H-1,3-benzoxazol-2-one
CID 115214645

Frequently Asked Questions

What is the IUPAC name of 5-[2-(chloromethyl)-1H-imidazol-5-yl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[2-(chloromethyl)-1H-imidazol-5-yl]-3H-1,3-benzoxazol-2-one (CID 116878109) is 5-[2-(chloromethyl)-1H-imidazol-5-yl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[2-(chloromethyl)-1H-imidazol-5-yl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[2-(chloromethyl)-1H-imidazol-5-yl]-3H-1,3-benzoxazol-2-one is O=c1[nH]c2cc(-c3cnc(CCl)[nH]3)ccc2o1.
What is the InChIKey of 5-[2-(chloromethyl)-1H-imidazol-5-yl]-3H-1,3-benzoxazol-2-one?
The InChIKey is RWNAUFVLUPSJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O2/c12-4-10-13-5-8(14-10)6-1-2-9-7(3-6)15-11(16)17-9/h1-3,5H,4H2,(H,13,14)(H,15,16).
What are the key properties of 5-[2-(chloromethyl)-1H-imidazol-5-yl]-3H-1,3-benzoxazol-2-one?
5-[2-(chloromethyl)-1H-imidazol-5-yl]-3H-1,3-benzoxazol-2-one has a molecular weight of 249.66 g/mol, XLogP of 2.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(chloromethyl)-1H-imidazol-5-yl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 116878109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).