1-[2-(chloromethyl)-1,3-benzoxazol-5-yl]ethanone

C10H8ClNO2 — CID 83754292

IUPAC1-[2-(chloromethyl)-1,3-benzoxazol-5-yl]ethanone
SMILESCC(=O)c1ccc2oc(CCl)nc2c1
InChIInChI=1S/C10H8ClNO2/c1-6(13)7-2-3-9-8(4-7)12-10(5-11)14-9/h2-4H,5H2,1H3
InChIKeyUNZKWAPFUQYBOX-UHFFFAOYSA-N
MW209.63 g/mol
LogP2.77
Rot. Bonds2

About 1-[2-(chloromethyl)-1,3-benzoxazol-5-yl]ethanone

1-[2-(chloromethyl)-1,3-benzoxazol-5-yl]ethanone (PubChem CID 83754292) has the molecular formula C10H8ClNO2 and a molecular weight of 209.63 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-1,3-benzoxazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-(chloromethyl)-1,3-benzoxazol-5-yl]ethanone
PubChem CID83754292
Molecular FormulaC10H8ClNO2
Molecular Weight209.63 g/mol
Exact Mass209.02
IUPAC Name1-[2-(chloromethyl)-1,3-benzoxazol-5-yl]ethanone
SMILESCC(=O)c1ccc2oc(CCl)nc2c1
InChIInChI=1S/C10H8ClNO2/c1-6(13)7-2-3-9-8(4-7)12-10(5-11)14-9/h2-4H,5H2,1H3
InChIKeyUNZKWAPFUQYBOX-UHFFFAOYSA-N
XLogP2.77
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.63
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-methylpropyl)-1,3-benzoxazol-5-yl]ethanone
CID 82285127
2-chloro-1-[2-(hydroxymethyl)-1,3-benzoxazol-5-yl]ethanone
CID 131319789
2-(chloromethyl)-N-octan-4-yl-1,3-benzoxazole-5-carboxamide
CID 138509734
CID 156813842
CID 156813842
5-bromo-2-(chloromethyl)-1,3-benzoxazole
CID 14204208
1-(2-nitro-1,3-benzoxazol-5-yl)ethanone
CID 131328273
2-bromo-1-(2-ethyl-1,3-benzoxazol-5-yl)ethanone
CID 131465087
1-(2-pyrrolidin-1-yl-1,3-benzoxazol-5-yl)ethanone
CID 83894123
1-(2-ethyl-1,3-benzoxazol-5-yl)-2-methylpropan-1-one
CID 82285124
2-(methylsulfanylmethyl)-1,3-benzoxazole-5-carboxylic acid
CID 81358364
1-(2-cyclopropyl-1,3-benzoxazol-5-yl)ethanone;ethane
CID 178176303
1-[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]ethanone
CID 95474684

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)-1,3-benzoxazol-5-yl]ethanone?
The IUPAC name of 1-[2-(chloromethyl)-1,3-benzoxazol-5-yl]ethanone (CID 83754292) is 1-[2-(chloromethyl)-1,3-benzoxazol-5-yl]ethanone.
What is the SMILES notation for 1-[2-(chloromethyl)-1,3-benzoxazol-5-yl]ethanone?
The canonical SMILES for 1-[2-(chloromethyl)-1,3-benzoxazol-5-yl]ethanone is CC(=O)c1ccc2oc(CCl)nc2c1.
What is the InChIKey of 1-[2-(chloromethyl)-1,3-benzoxazol-5-yl]ethanone?
The InChIKey is UNZKWAPFUQYBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO2/c1-6(13)7-2-3-9-8(4-7)12-10(5-11)14-9/h2-4H,5H2,1H3.
What are the key properties of 1-[2-(chloromethyl)-1,3-benzoxazol-5-yl]ethanone?
1-[2-(chloromethyl)-1,3-benzoxazol-5-yl]ethanone has a molecular weight of 209.63 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)-1,3-benzoxazol-5-yl]ethanone is sourced from PubChem (CID 83754292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).