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

C10H8ClNO3 — CID 131319789

IUPAC2-chloro-1-[2-(hydroxymethyl)-1,3-benzoxazol-5-yl]ethanone
SMILESO=C(CCl)c1ccc2oc(CO)nc2c1
InChIInChI=1S/C10H8ClNO3/c11-4-8(14)6-1-2-9-7(3-6)12-10(5-13)15-9/h1-3,13H,4-5H2
InChIKeyZVCUDNWHDLNTLJ-UHFFFAOYSA-N
MW225.63 g/mol
LogP1.74
Rot. Bonds3

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

2-chloro-1-[2-(hydroxymethyl)-1,3-benzoxazol-5-yl]ethanone (PubChem CID 131319789) has the molecular formula C10H8ClNO3 and a molecular weight of 225.63 g/mol. Its IUPAC name is 2-chloro-1-[2-(hydroxymethyl)-1,3-benzoxazol-5-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[2-(hydroxymethyl)-1,3-benzoxazol-5-yl]ethanone
PubChem CID131319789
Molecular FormulaC10H8ClNO3
Molecular Weight225.63 g/mol
Exact Mass225.02
IUPAC Name2-chloro-1-[2-(hydroxymethyl)-1,3-benzoxazol-5-yl]ethanone
SMILESO=C(CCl)c1ccc2oc(CO)nc2c1
InChIInChI=1S/C10H8ClNO3/c11-4-8(14)6-1-2-9-7(3-6)12-10(5-13)15-9/h1-3,13H,4-5H2
InChIKeyZVCUDNWHDLNTLJ-UHFFFAOYSA-N
XLogP1.74
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.63
LogP ≤ 51.74
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

2-chloro-1-(2-fluoro-1,3-benzoxazol-5-yl)ethanone
CID 130967524
1-[2-(chloromethyl)-1,3-benzoxazol-5-yl]ethanone
CID 83754292
2-bromo-1-(2-ethyl-1,3-benzoxazol-5-yl)ethanone
CID 131465087
1-(2-ethyl-1,3-benzoxazol-5-yl)-3-methylbutan-1-one
CID 82289175
2-bromo-1-(2-bromo-1,3-benzoxazol-5-yl)ethanone
CID 131125591
2-chloro-1-[2-(difluoromethyl)-1,3-benzoxazol-6-yl]ethanone
CID 131373552
2-chloro-1-(2-sulfanylidene-1,3-benzodioxol-5-yl)ethanone
CID 163711108
(5-phenyl-1,3-benzoxazol-2-yl)methanol
CID 22062842
[5-(difluoromethoxy)-1,3-benzoxazol-2-yl]methanol
CID 131625826
2-chloro-1-(1,2-dimethylbenzimidazol-5-yl)ethanone
CID 39104493
1-(2-ethyl-1,3-benzoxazol-5-yl)-2-methylpropan-1-one
CID 82285124
2-(methylsulfanylmethyl)-1,3-benzoxazole-5-carboxylic acid
CID 81358364

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[2-(hydroxymethyl)-1,3-benzoxazol-5-yl]ethanone?
The IUPAC name of 2-chloro-1-[2-(hydroxymethyl)-1,3-benzoxazol-5-yl]ethanone (CID 131319789) is 2-chloro-1-[2-(hydroxymethyl)-1,3-benzoxazol-5-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[2-(hydroxymethyl)-1,3-benzoxazol-5-yl]ethanone?
The canonical SMILES for 2-chloro-1-[2-(hydroxymethyl)-1,3-benzoxazol-5-yl]ethanone is O=C(CCl)c1ccc2oc(CO)nc2c1.
What is the InChIKey of 2-chloro-1-[2-(hydroxymethyl)-1,3-benzoxazol-5-yl]ethanone?
The InChIKey is ZVCUDNWHDLNTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO3/c11-4-8(14)6-1-2-9-7(3-6)12-10(5-13)15-9/h1-3,13H,4-5H2.
What are the key properties of 2-chloro-1-[2-(hydroxymethyl)-1,3-benzoxazol-5-yl]ethanone?
2-chloro-1-[2-(hydroxymethyl)-1,3-benzoxazol-5-yl]ethanone has a molecular weight of 225.63 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[2-(hydroxymethyl)-1,3-benzoxazol-5-yl]ethanone is sourced from PubChem (CID 131319789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).