5-[3-(chloromethyl)oxetan-3-yl]-3-methyl-1,3-benzoxazol-2-one

C12H12ClNO3 — CID 116871449

IUPAC5-[3-(chloromethyl)oxetan-3-yl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2ccc(C3(CCl)COC3)cc21
InChIInChI=1S/C12H12ClNO3/c1-14-9-4-8(12(5-13)6-16-7-12)2-3-10(9)17-11(14)15/h2-4H,5-7H2,1H3
InChIKeyPMHWVYCIAQXTLC-UHFFFAOYSA-N
MW253.68 g/mol
LogP1.64
Rot. Bonds2

About 5-[3-(chloromethyl)oxetan-3-yl]-3-methyl-1,3-benzoxazol-2-one

5-[3-(chloromethyl)oxetan-3-yl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 116871449) has the molecular formula C12H12ClNO3 and a molecular weight of 253.68 g/mol. Its IUPAC name is 5-[3-(chloromethyl)oxetan-3-yl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[3-(chloromethyl)oxetan-3-yl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID116871449
Molecular FormulaC12H12ClNO3
Molecular Weight253.68 g/mol
Exact Mass253.05
IUPAC Name5-[3-(chloromethyl)oxetan-3-yl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2ccc(C3(CCl)COC3)cc21
InChIInChI=1S/C12H12ClNO3/c1-14-9-4-8(12(5-13)6-16-7-12)2-3-10(9)17-11(14)15/h2-4H,5-7H2,1H3
InChIKeyPMHWVYCIAQXTLC-UHFFFAOYSA-N
XLogP1.64
TPSA44.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.68
LogP ≤ 51.64
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

5-(3-chlorooxetan-3-yl)-3-methyl-1,3-benzoxazol-2-one
CID 116876549
3-methyl-5-(3-sulfanyloxetan-3-yl)-1,3-benzoxazol-2-one
CID 116872920
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
5-[3-(chloromethyl)oxetan-3-yl]-1-methyl-3H-indol-2-one
CID 116871399
1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)cyclobutane-1-carboxylic acid
CID 117369870
5-(3-chloropropyl)-3-methyl-1,3-benzoxazol-2-one
CID 116926676
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
6-[1-(hydroxymethyl)cyclobutyl]-3-methyl-1,3-benzoxazol-2-one
CID 116963804
2-chloro-N-methyl-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)acetamide
CID 115161945
3,5-dimethyl-1,3-benzoxazol-2-one;methane
CID 160664134

Frequently Asked Questions

What is the IUPAC name of 5-[3-(chloromethyl)oxetan-3-yl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 5-[3-(chloromethyl)oxetan-3-yl]-3-methyl-1,3-benzoxazol-2-one (CID 116871449) is 5-[3-(chloromethyl)oxetan-3-yl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[3-(chloromethyl)oxetan-3-yl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[3-(chloromethyl)oxetan-3-yl]-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2ccc(C3(CCl)COC3)cc21.
What is the InChIKey of 5-[3-(chloromethyl)oxetan-3-yl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is PMHWVYCIAQXTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO3/c1-14-9-4-8(12(5-13)6-16-7-12)2-3-10(9)17-11(14)15/h2-4H,5-7H2,1H3.
What are the key properties of 5-[3-(chloromethyl)oxetan-3-yl]-3-methyl-1,3-benzoxazol-2-one?
5-[3-(chloromethyl)oxetan-3-yl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 253.68 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(chloromethyl)oxetan-3-yl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 116871449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).