5-iodo-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-benzoxazol-2-one

C13H16INO3 — CID 112592613

IUPAC5-iodo-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-benzoxazol-2-one
SMILESCC(C)(C)OCCn1c(=O)oc2ccc(I)cc21
InChIInChI=1S/C13H16INO3/c1-13(2,3)17-7-6-15-10-8-9(14)4-5-11(10)18-12(15)16/h4-5,8H,6-7H2,1-3H3
InChIKeyJGNAGWZFOUOMLH-UHFFFAOYSA-N
MW361.18 g/mol
LogP3.01
Rot. Bonds3

About 5-iodo-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-benzoxazol-2-one

5-iodo-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-benzoxazol-2-one (PubChem CID 112592613) has the molecular formula C13H16INO3 and a molecular weight of 361.18 g/mol. Its IUPAC name is 5-iodo-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-iodo-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-benzoxazol-2-one
PubChem CID112592613
Molecular FormulaC13H16INO3
Molecular Weight361.18 g/mol
Exact Mass361.02
IUPAC Name5-iodo-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-benzoxazol-2-one
SMILESCC(C)(C)OCCn1c(=O)oc2ccc(I)cc21
InChIInChI=1S/C13H16INO3/c1-13(2,3)17-7-6-15-10-8-9(14)4-5-11(10)18-12(15)16/h4-5,8H,6-7H2,1-3H3
InChIKeyJGNAGWZFOUOMLH-UHFFFAOYSA-N
XLogP3.01
TPSA44.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.18
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-3-propyl-1,3-benzoxazol-2-one
CID 79787557
3-(2-butoxyethyl)-5-iodo-1,3-benzoxazol-2-one
CID 79788147
5-iodo-3-[2-(2-methylpyrazol-3-yl)ethyl]-1,3-benzoxazol-2-one
CID 103019428
6-iodo-3-propyl-1,3-benzoxazol-2-one
CID 79787233
5-iodo-3-[(2,4,6-trimethylphenyl)methyl]-1,3-benzoxazol-2-one
CID 79783346
4-[2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)ethoxy]benzoic acid
CID 82097971
3-[(5-bromo-2-methoxyphenyl)methyl]-5-iodo-1,3-benzoxazol-2-one
CID 79783341
6-iodo-3-(2-propylsulfonylethyl)-1,3-benzoxazol-2-one
CID 106735178
5-amino-3-(2-tert-butylsulfonylethyl)-1,3-benzoxazol-2-one
CID 106724661
5-tert-butyl-3-(2,2,2-trifluoroethyl)-1,3-benzoxazol-2-one
CID 118259006
5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-(2-methoxyethyl)-1,3-benzoxazol-2-one
CID 140904048
5-bromo-3-(2-hydroxy-2-methylpropyl)-1,3-benzoxazol-2-one
CID 118253847

Frequently Asked Questions

What is the IUPAC name of 5-iodo-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 5-iodo-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-benzoxazol-2-one (CID 112592613) is 5-iodo-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-iodo-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 5-iodo-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-benzoxazol-2-one is CC(C)(C)OCCn1c(=O)oc2ccc(I)cc21.
What is the InChIKey of 5-iodo-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-benzoxazol-2-one?
The InChIKey is JGNAGWZFOUOMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16INO3/c1-13(2,3)17-7-6-15-10-8-9(14)4-5-11(10)18-12(15)16/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 5-iodo-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-benzoxazol-2-one?
5-iodo-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-benzoxazol-2-one has a molecular weight of 361.18 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 112592613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).