6-[chloro(oxan-4-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one

C15H18ClNO3 — CID 62907110

IUPAC6-[chloro(oxan-4-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one
SMILESCCn1c(=O)oc2cc(C(Cl)C3CCOCC3)ccc21
InChIInChI=1S/C15H18ClNO3/c1-2-17-12-4-3-11(9-13(12)20-15(17)18)14(16)10-5-7-19-8-6-10/h3-4,9-10,14H,2,5-8H2,1H3
InChIKeyIVQBMUDDYOYXTH-UHFFFAOYSA-N
MW295.77 g/mol
LogP3.32
Rot. Bonds3

About 6-[chloro(oxan-4-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one

6-[chloro(oxan-4-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one (PubChem CID 62907110) has the molecular formula C15H18ClNO3 and a molecular weight of 295.77 g/mol. Its IUPAC name is 6-[chloro(oxan-4-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[chloro(oxan-4-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one
PubChem CID62907110
Molecular FormulaC15H18ClNO3
Molecular Weight295.77 g/mol
Exact Mass295.10
IUPAC Name6-[chloro(oxan-4-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one
SMILESCCn1c(=O)oc2cc(C(Cl)C3CCOCC3)ccc21
InChIInChI=1S/C15H18ClNO3/c1-2-17-12-4-3-11(9-13(12)20-15(17)18)14(16)10-5-7-19-8-6-10/h3-4,9-10,14H,2,5-8H2,1H3
InChIKeyIVQBMUDDYOYXTH-UHFFFAOYSA-N
XLogP3.32
TPSA44.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[chloro(oxan-4-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[chloro(oxan-4-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one (CID 62907110) is 6-[chloro(oxan-4-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[chloro(oxan-4-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[chloro(oxan-4-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one is CCn1c(=O)oc2cc(C(Cl)C3CCOCC3)ccc21.
What is the InChIKey of 6-[chloro(oxan-4-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one?
The InChIKey is IVQBMUDDYOYXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO3/c1-2-17-12-4-3-11(9-13(12)20-15(17)18)14(16)10-5-7-19-8-6-10/h3-4,9-10,14H,2,5-8H2,1H3.
What are the key properties of 6-[chloro(oxan-4-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one?
6-[chloro(oxan-4-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one has a molecular weight of 295.77 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[chloro(oxan-4-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 62907110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).