2-chloro-1-(7-methoxy-1,3-benzoxazol-2-yl)ethanone

C10H8ClNO3 — CID 131317894

IUPAC2-chloro-1-(7-methoxy-1,3-benzoxazol-2-yl)ethanone
SMILESCOc1cccc2nc(C(=O)CCl)oc12
InChIInChI=1S/C10H8ClNO3/c1-14-8-4-2-3-6-9(8)15-10(12-6)7(13)5-11/h2-4H,5H2,1H3
InChIKeyJPIILACTUXWGSW-UHFFFAOYSA-N
MW225.63 g/mol
LogP2.26
Rot. Bonds3

About 2-chloro-1-(7-methoxy-1,3-benzoxazol-2-yl)ethanone

2-chloro-1-(7-methoxy-1,3-benzoxazol-2-yl)ethanone (PubChem CID 131317894) has the molecular formula C10H8ClNO3 and a molecular weight of 225.63 g/mol. Its IUPAC name is 2-chloro-1-(7-methoxy-1,3-benzoxazol-2-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(7-methoxy-1,3-benzoxazol-2-yl)ethanone
PubChem CID131317894
Molecular FormulaC10H8ClNO3
Molecular Weight225.63 g/mol
Exact Mass225.02
IUPAC Name2-chloro-1-(7-methoxy-1,3-benzoxazol-2-yl)ethanone
SMILESCOc1cccc2nc(C(=O)CCl)oc12
InChIInChI=1S/C10H8ClNO3/c1-14-8-4-2-3-6-9(8)15-10(12-6)7(13)5-11/h2-4H,5H2,1H3
InChIKeyJPIILACTUXWGSW-UHFFFAOYSA-N
XLogP2.26
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.63
LogP ≤ 52.26
H-Bond Donors ≤ 50
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-(7-fluoro-1,3-benzoxazol-2-yl)ethanone
CID 130132800
7-methoxy-2-methylsulfanyl-1,3-benzoxazole
CID 130784427
1-[7-(difluoromethoxy)-1,3-benzoxazol-2-yl]ethanone
CID 118992474
ethyl 7-bromo-1,3-benzoxazole-2-carboxylate
CID 130133419
1-(7-methoxy-1-benzofuran-2-yl)propan-1-one
CID 65427049
methyl 7-sulfanyl-1,3-benzoxazole-2-carboxylate
CID 130950941
7-methoxy-2-(5-methylthiophen-2-yl)-1,3-benzoxazole
CID 10467053
ethyl 7-nitro-1,3-benzoxazole-2-carboxylate
CID 19994719
3-(hydroxymethyl)-8-methoxychromen-2-one
CID 21128834
4-ethyl-8-methoxy-1,3-benzoxazin-2-one
CID 71154693
2-chloro-N-(2,6-dimethoxyphenyl)acetamide
CID 20570575
3,7-dimethoxy-1-benzofuran-2-carbohydrazide
CID 57464190

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(7-methoxy-1,3-benzoxazol-2-yl)ethanone?
The IUPAC name of 2-chloro-1-(7-methoxy-1,3-benzoxazol-2-yl)ethanone (CID 131317894) is 2-chloro-1-(7-methoxy-1,3-benzoxazol-2-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(7-methoxy-1,3-benzoxazol-2-yl)ethanone?
The canonical SMILES for 2-chloro-1-(7-methoxy-1,3-benzoxazol-2-yl)ethanone is COc1cccc2nc(C(=O)CCl)oc12.
What is the InChIKey of 2-chloro-1-(7-methoxy-1,3-benzoxazol-2-yl)ethanone?
The InChIKey is JPIILACTUXWGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO3/c1-14-8-4-2-3-6-9(8)15-10(12-6)7(13)5-11/h2-4H,5H2,1H3.
What are the key properties of 2-chloro-1-(7-methoxy-1,3-benzoxazol-2-yl)ethanone?
2-chloro-1-(7-methoxy-1,3-benzoxazol-2-yl)ethanone has a molecular weight of 225.63 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(7-methoxy-1,3-benzoxazol-2-yl)ethanone is sourced from PubChem (CID 131317894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).