6-[bromo-(4-iodophenyl)methyl]-3-ethyl-1,3-benzoxazol-2-one

C16H13BrINO2 — CID 63444087

IUPAC6-[bromo-(4-iodophenyl)methyl]-3-ethyl-1,3-benzoxazol-2-one
SMILESCCn1c(=O)oc2cc(C(Br)c3ccc(I)cc3)ccc21
InChIInChI=1S/C16H13BrINO2/c1-2-19-13-8-5-11(9-14(13)21-16(19)20)15(17)10-3-6-12(18)7-4-10/h3-9,15H,2H2,1H3
InChIKeyMVLVFGLWWWNTOX-UHFFFAOYSA-N
MW458.09 g/mol
LogP4.70
Rot. Bonds3

About 6-[bromo-(4-iodophenyl)methyl]-3-ethyl-1,3-benzoxazol-2-one

6-[bromo-(4-iodophenyl)methyl]-3-ethyl-1,3-benzoxazol-2-one (PubChem CID 63444087) has the molecular formula C16H13BrINO2 and a molecular weight of 458.09 g/mol. Its IUPAC name is 6-[bromo-(4-iodophenyl)methyl]-3-ethyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[bromo-(4-iodophenyl)methyl]-3-ethyl-1,3-benzoxazol-2-one
PubChem CID63444087
Molecular FormulaC16H13BrINO2
Molecular Weight458.09 g/mol
Exact Mass456.92
IUPAC Name6-[bromo-(4-iodophenyl)methyl]-3-ethyl-1,3-benzoxazol-2-one
SMILESCCn1c(=O)oc2cc(C(Br)c3ccc(I)cc3)ccc21
InChIInChI=1S/C16H13BrINO2/c1-2-19-13-8-5-11(9-14(13)21-16(19)20)15(17)10-3-6-12(18)7-4-10/h3-9,15H,2H2,1H3
InChIKeyMVLVFGLWWWNTOX-UHFFFAOYSA-N
XLogP4.70
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.09
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[bromo-(4-iodophenyl)methyl]-3-ethyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[bromo-(4-iodophenyl)methyl]-3-ethyl-1,3-benzoxazol-2-one (CID 63444087) is 6-[bromo-(4-iodophenyl)methyl]-3-ethyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[bromo-(4-iodophenyl)methyl]-3-ethyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[bromo-(4-iodophenyl)methyl]-3-ethyl-1,3-benzoxazol-2-one is CCn1c(=O)oc2cc(C(Br)c3ccc(I)cc3)ccc21.
What is the InChIKey of 6-[bromo-(4-iodophenyl)methyl]-3-ethyl-1,3-benzoxazol-2-one?
The InChIKey is MVLVFGLWWWNTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrINO2/c1-2-19-13-8-5-11(9-14(13)21-16(19)20)15(17)10-3-6-12(18)7-4-10/h3-9,15H,2H2,1H3.
What are the key properties of 6-[bromo-(4-iodophenyl)methyl]-3-ethyl-1,3-benzoxazol-2-one?
6-[bromo-(4-iodophenyl)methyl]-3-ethyl-1,3-benzoxazol-2-one has a molecular weight of 458.09 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bromo-(4-iodophenyl)methyl]-3-ethyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 63444087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).