5-(3-chlorooxetan-3-yl)-3-methyl-1,3-benzoxazol-2-one

C11H10ClNO3 — CID 116876549

IUPAC5-(3-chlorooxetan-3-yl)-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2ccc(C3(Cl)COC3)cc21
InChIInChI=1S/C11H10ClNO3/c1-13-8-4-7(11(12)5-15-6-11)2-3-9(8)16-10(13)14/h2-4H,5-6H2,1H3
InChIKeyLSHSWGWGCRPBBK-UHFFFAOYSA-N
MW239.66 g/mol
LogP1.60
Rot. Bonds1

About 5-(3-chlorooxetan-3-yl)-3-methyl-1,3-benzoxazol-2-one

5-(3-chlorooxetan-3-yl)-3-methyl-1,3-benzoxazol-2-one (PubChem CID 116876549) has the molecular formula C11H10ClNO3 and a molecular weight of 239.66 g/mol. Its IUPAC name is 5-(3-chlorooxetan-3-yl)-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-(3-chlorooxetan-3-yl)-3-methyl-1,3-benzoxazol-2-one
PubChem CID116876549
Molecular FormulaC11H10ClNO3
Molecular Weight239.66 g/mol
Exact Mass239.03
IUPAC Name5-(3-chlorooxetan-3-yl)-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2ccc(C3(Cl)COC3)cc21
InChIInChI=1S/C11H10ClNO3/c1-13-8-4-7(11(12)5-15-6-11)2-3-9(8)16-10(13)14/h2-4H,5-6H2,1H3
InChIKeyLSHSWGWGCRPBBK-UHFFFAOYSA-N
XLogP1.60
TPSA44.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.66
LogP ≤ 51.60
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

3-methyl-5-(3-sulfanyloxetan-3-yl)-1,3-benzoxazol-2-one
CID 116872920
5-[3-(chloromethyl)oxetan-3-yl]-3-methyl-1,3-benzoxazol-2-one
CID 116871449
3-methyl-5-[3-(methylamino)oxetan-3-yl]-1,3-benzoxazol-2-one
CID 116872807
5-(1-aminocyclopropyl)-3-methyl-1,3-benzoxazol-2-one
CID 117292543
1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)cyclobutane-1-carboxylic acid
CID 117369870
3,5-dimethyl-1,3-benzoxazol-2-one
CID 13117589
3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)oxetane-3-carboxamide
CID 116876214
3,5-dimethyl-1,3-benzoxazol-2-one;methane
CID 160664134
5-(dimethylamino)-3-methyl-1,3-benzoxazol-2-one
CID 117043635
3-methyl-5-(4-methylphenyl)-1,3-benzoxazol-2-one
CID 134527822
(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylazanium
CID 143272906
5,6-dichloro-3-methyl-1,3-benzoxazol-2-one
CID 82184528

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorooxetan-3-yl)-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 5-(3-chlorooxetan-3-yl)-3-methyl-1,3-benzoxazol-2-one (CID 116876549) is 5-(3-chlorooxetan-3-yl)-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-(3-chlorooxetan-3-yl)-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 5-(3-chlorooxetan-3-yl)-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2ccc(C3(Cl)COC3)cc21.
What is the InChIKey of 5-(3-chlorooxetan-3-yl)-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is LSHSWGWGCRPBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO3/c1-13-8-4-7(11(12)5-15-6-11)2-3-9(8)16-10(13)14/h2-4H,5-6H2,1H3.
What are the key properties of 5-(3-chlorooxetan-3-yl)-3-methyl-1,3-benzoxazol-2-one?
5-(3-chlorooxetan-3-yl)-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 239.66 g/mol, XLogP of 1.60, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorooxetan-3-yl)-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 116876549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).