2-(3-iodophenyl)-1,3-benzoxazole-4-carboxylic acid

C14H8INO3 — CID 81345889

IUPAC2-(3-iodophenyl)-1,3-benzoxazole-4-carboxylic acid
SMILESO=C(O)c1cccc2oc(-c3cccc(I)c3)nc12
InChIInChI=1S/C14H8INO3/c15-9-4-1-3-8(7-9)13-16-12-10(14(17)18)5-2-6-11(12)19-13/h1-7H,(H,17,18)
InChIKeyBJVQZLHGACFLNW-UHFFFAOYSA-N
MW365.13 g/mol
LogP3.80
Rot. Bonds2

About 2-(3-iodophenyl)-1,3-benzoxazole-4-carboxylic acid

2-(3-iodophenyl)-1,3-benzoxazole-4-carboxylic acid (PubChem CID 81345889) has the molecular formula C14H8INO3 and a molecular weight of 365.13 g/mol. Its IUPAC name is 2-(3-iodophenyl)-1,3-benzoxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-iodophenyl)-1,3-benzoxazole-4-carboxylic acid
PubChem CID81345889
Molecular FormulaC14H8INO3
Molecular Weight365.13 g/mol
Exact Mass364.95
IUPAC Name2-(3-iodophenyl)-1,3-benzoxazole-4-carboxylic acid
SMILESO=C(O)c1cccc2oc(-c3cccc(I)c3)nc12
InChIInChI=1S/C14H8INO3/c15-9-4-1-3-8(7-9)13-16-12-10(14(17)18)5-2-6-11(12)19-13/h1-7H,(H,17,18)
InChIKeyBJVQZLHGACFLNW-UHFFFAOYSA-N
XLogP3.80
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.13
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chloro-4-iodophenyl)-1,3-benzoxazole-4-carboxylic acid
CID 103213614
2-(3-iodophenyl)-1,3-benzoxazol-4-amine
CID 79022155
2-(2-hydroxyphenyl)-1,3-benzoxazole-4-carboxylic acid
CID 135957253
2-(2,6-difluorophenyl)-1,3-benzoxazole-4-carboxylic acid
CID 10869520
2-[4-[2-[4-(4-carboxy-1,3-benzoxazol-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-benzoxazole-4-carboxylic acid
CID 162354685
methyl 2-(3-iodophenyl)-1,3-benzoxazole-5-carboxylate
CID 91681322
2-(3,6-dimethylpyridazin-4-yl)-1,3-benzoxazole-4-carboxylic acid
CID 104673209
2-(2,5-dibromothiophen-3-yl)-1,3-benzoxazole-4-carboxylic acid
CID 114021961
2-(hydroxymethyl)-1,3-benzoxazole-4-carboxylic acid
CID 81346660
2-(2-bromo-5-methylphenyl)-1,3-benzoxazole-4-carboxylic acid
CID 81345820
2-(5-chloro-2-methylphenyl)-1,3-benzoxazole-4-carboxylic acid
CID 82890846
2-(2-fluoro-3-methylphenyl)-1,3-benzoxazole-4-carboxylic acid
CID 81479496

Frequently Asked Questions

What is the IUPAC name of 2-(3-iodophenyl)-1,3-benzoxazole-4-carboxylic acid?
The IUPAC name of 2-(3-iodophenyl)-1,3-benzoxazole-4-carboxylic acid (CID 81345889) is 2-(3-iodophenyl)-1,3-benzoxazole-4-carboxylic acid.
What is the SMILES notation for 2-(3-iodophenyl)-1,3-benzoxazole-4-carboxylic acid?
The canonical SMILES for 2-(3-iodophenyl)-1,3-benzoxazole-4-carboxylic acid is O=C(O)c1cccc2oc(-c3cccc(I)c3)nc12.
What is the InChIKey of 2-(3-iodophenyl)-1,3-benzoxazole-4-carboxylic acid?
The InChIKey is BJVQZLHGACFLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8INO3/c15-9-4-1-3-8(7-9)13-16-12-10(14(17)18)5-2-6-11(12)19-13/h1-7H,(H,17,18).
What are the key properties of 2-(3-iodophenyl)-1,3-benzoxazole-4-carboxylic acid?
2-(3-iodophenyl)-1,3-benzoxazole-4-carboxylic acid has a molecular weight of 365.13 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-iodophenyl)-1,3-benzoxazole-4-carboxylic acid is sourced from PubChem (CID 81345889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).