ethyl 4-iodo-1,2-benzoxazole-3-carboxylate

C10H8INO3 — CID 123135308

IUPACethyl 4-iodo-1,2-benzoxazole-3-carboxylate
SMILESCCOC(=O)c1noc2cccc(I)c12
InChIInChI=1S/C10H8INO3/c1-2-14-10(13)9-8-6(11)4-3-5-7(8)15-12-9/h3-5H,2H2,1H3
InChIKeyLOTZYHMKCDIPSD-UHFFFAOYSA-N
MW317.08 g/mol
LogP2.61
Rot. Bonds2

About ethyl 4-iodo-1,2-benzoxazole-3-carboxylate

ethyl 4-iodo-1,2-benzoxazole-3-carboxylate (PubChem CID 123135308) has the molecular formula C10H8INO3 and a molecular weight of 317.08 g/mol. Its IUPAC name is ethyl 4-iodo-1,2-benzoxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-iodo-1,2-benzoxazole-3-carboxylate
PubChem CID123135308
Molecular FormulaC10H8INO3
Molecular Weight317.08 g/mol
Exact Mass316.95
IUPAC Nameethyl 4-iodo-1,2-benzoxazole-3-carboxylate
SMILESCCOC(=O)c1noc2cccc(I)c12
InChIInChI=1S/C10H8INO3/c1-2-14-10(13)9-8-6(11)4-3-5-7(8)15-12-9/h3-5H,2H2,1H3
InChIKeyLOTZYHMKCDIPSD-UHFFFAOYSA-N
XLogP2.61
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.08
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-iodo-1,2-benzoxazole-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 5-bromo-4-methyl-1,2-benzoxazole-3-carboxylate
CID 134129683
4-iodo-3-methyl-1,2-benzoxazole
CID 150470662
ethyl 5-methyl-1,2-benzoxazole-3-carboxylate
CID 118564146
ethyl 6-chloro-1,2-benzoxazole-3-carboxylate
CID 10823088
ethyl 4,5-dimethyl-1,2-oxazole-3-carboxylate
CID 11629661
ethyl 5-amino-4-methyl-1,2-oxazole-3-carboxylate
CID 68805787
ethyl 6-nitro-1,2-benzoxazole-3-carboxylate
CID 66702624
ethyl 4-(2-methylanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
CID 46340158
ethyl 2,6-dimethylbenzoate
CID 520807
ethyl 4-bromo-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylate
CID 66793071
ethyl 5-(3-iodo-2-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169401473
ethyl 4-iodo-1H-benzimidazole-2-carboxylate
CID 131472468

Frequently Asked Questions

What is the IUPAC name of ethyl 4-iodo-1,2-benzoxazole-3-carboxylate?
The IUPAC name of ethyl 4-iodo-1,2-benzoxazole-3-carboxylate (CID 123135308) is ethyl 4-iodo-1,2-benzoxazole-3-carboxylate.
What is the SMILES notation for ethyl 4-iodo-1,2-benzoxazole-3-carboxylate?
The canonical SMILES for ethyl 4-iodo-1,2-benzoxazole-3-carboxylate is CCOC(=O)c1noc2cccc(I)c12.
What is the InChIKey of ethyl 4-iodo-1,2-benzoxazole-3-carboxylate?
The InChIKey is LOTZYHMKCDIPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8INO3/c1-2-14-10(13)9-8-6(11)4-3-5-7(8)15-12-9/h3-5H,2H2,1H3.
What are the key properties of ethyl 4-iodo-1,2-benzoxazole-3-carboxylate?
ethyl 4-iodo-1,2-benzoxazole-3-carboxylate has a molecular weight of 317.08 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-iodo-1,2-benzoxazole-3-carboxylate is sourced from PubChem (CID 123135308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).