6-[hydroxy-(2-iodophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one

C15H12INO3 — CID 62299317

IUPAC6-[hydroxy-(2-iodophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C(O)c3ccccc3I)ccc21
InChIInChI=1S/C15H12INO3/c1-17-12-7-6-9(8-13(12)20-15(17)19)14(18)10-4-2-3-5-11(10)16/h2-8,14,18H,1H3
InChIKeyJQFUAAGNJUDJHX-UHFFFAOYSA-N
MW381.17 g/mol
LogP2.82
Rot. Bonds2

About 6-[hydroxy-(2-iodophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one

6-[hydroxy-(2-iodophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 62299317) has the molecular formula C15H12INO3 and a molecular weight of 381.17 g/mol. Its IUPAC name is 6-[hydroxy-(2-iodophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[hydroxy-(2-iodophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID62299317
Molecular FormulaC15H12INO3
Molecular Weight381.17 g/mol
Exact Mass380.99
IUPAC Name6-[hydroxy-(2-iodophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C(O)c3ccccc3I)ccc21
InChIInChI=1S/C15H12INO3/c1-17-12-7-6-9(8-13(12)20-15(17)19)14(18)10-4-2-3-5-11(10)16/h2-8,14,18H,1H3
InChIKeyJQFUAAGNJUDJHX-UHFFFAOYSA-N
XLogP2.82
TPSA55.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.17
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[hydroxy-(2-iodophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[hydroxy-(2-iodophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[hydroxy-(2-iodophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one (CID 62299317) is 6-[hydroxy-(2-iodophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[hydroxy-(2-iodophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[hydroxy-(2-iodophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2cc(C(O)c3ccccc3I)ccc21.
What is the InChIKey of 6-[hydroxy-(2-iodophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is JQFUAAGNJUDJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12INO3/c1-17-12-7-6-9(8-13(12)20-15(17)19)14(18)10-4-2-3-5-11(10)16/h2-8,14,18H,1H3.
What are the key properties of 6-[hydroxy-(2-iodophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one?
6-[hydroxy-(2-iodophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 381.17 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[hydroxy-(2-iodophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 62299317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).