6-[chloro(oxan-3-yl)methyl]-3H-1,3-benzoxazol-2-one

C13H14ClNO3 — CID 63015275

IUPAC6-[chloro(oxan-3-yl)methyl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(C(Cl)C3CCCOC3)cc2o1
InChIInChI=1S/C13H14ClNO3/c14-12(9-2-1-5-17-7-9)8-3-4-10-11(6-8)18-13(16)15-10/h3-4,6,9,12H,1-2,5,7H2,(H,15,16)
InChIKeyZIFIOHKCKSYEDP-UHFFFAOYSA-N
MW267.71 g/mol
LogP2.83
Rot. Bonds2

About 6-[chloro(oxan-3-yl)methyl]-3H-1,3-benzoxazol-2-one

6-[chloro(oxan-3-yl)methyl]-3H-1,3-benzoxazol-2-one (PubChem CID 63015275) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is 6-[chloro(oxan-3-yl)methyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[chloro(oxan-3-yl)methyl]-3H-1,3-benzoxazol-2-one
PubChem CID63015275
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Name6-[chloro(oxan-3-yl)methyl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(C(Cl)C3CCCOC3)cc2o1
InChIInChI=1S/C13H14ClNO3/c14-12(9-2-1-5-17-7-9)8-3-4-10-11(6-8)18-13(16)15-10/h3-4,6,9,12H,1-2,5,7H2,(H,15,16)
InChIKeyZIFIOHKCKSYEDP-UHFFFAOYSA-N
XLogP2.83
TPSA55.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[amino(oxolan-3-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 61270850
6-[chloro(oxan-2-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 62214454
6-[chloro-(2-methylcyclopentyl)methyl]-3H-1,3-benzoxazol-2-one
CID 107182047
6-[amino(oxan-4-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 62905471
6-[chloro-(2,2-dimethylcyclohexyl)methyl]-3H-1,3-benzoxazol-2-one
CID 107182046
6-(1-bromo-2,2-dicyclopropylethyl)-3H-1,3-benzoxazol-2-one
CID 112745106
5-[chloro(oxan-3-yl)methyl]-1-methyl-3H-indol-2-one
CID 63014917
6-[amino-(4-oxocyclohexyl)methyl]-3H-1,3-benzoxazol-2-one
CID 116941983
6-[2-(2-bicyclo[2.2.1]heptanyl)-1-chloroethyl]-3H-1,3-benzoxazol-2-one
CID 63432889
6-[chloro-(3,5-dichlorophenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 61086643
6-(1-chloro-2,2,3,3,3-pentafluoropropyl)-3H-1,3-benzoxazol-2-one
CID 61084407
6-(1-chloro-3-methylbutyl)-3H-1,3-benzoxazol-2-one
CID 61086442

Frequently Asked Questions

What is the IUPAC name of 6-[chloro(oxan-3-yl)methyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[chloro(oxan-3-yl)methyl]-3H-1,3-benzoxazol-2-one (CID 63015275) is 6-[chloro(oxan-3-yl)methyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[chloro(oxan-3-yl)methyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[chloro(oxan-3-yl)methyl]-3H-1,3-benzoxazol-2-one is O=c1[nH]c2ccc(C(Cl)C3CCCOC3)cc2o1.
What is the InChIKey of 6-[chloro(oxan-3-yl)methyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is ZIFIOHKCKSYEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3/c14-12(9-2-1-5-17-7-9)8-3-4-10-11(6-8)18-13(16)15-10/h3-4,6,9,12H,1-2,5,7H2,(H,15,16).
What are the key properties of 6-[chloro(oxan-3-yl)methyl]-3H-1,3-benzoxazol-2-one?
6-[chloro(oxan-3-yl)methyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 267.71 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[chloro(oxan-3-yl)methyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 63015275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).