2-(4-bromophenyl)-6-iodo-1,3-benzoxazole

C13H7BrINO — CID 172702567

IUPAC2-(4-bromophenyl)-6-iodo-1,3-benzoxazole
SMILESBrc1ccc(-c2nc3ccc(I)cc3o2)cc1
InChIInChI=1S/C13H7BrINO/c14-9-3-1-8(2-4-9)13-16-11-6-5-10(15)7-12(11)17-13/h1-7H
InChIKeyDDUKGXIHOJIBPD-UHFFFAOYSA-N
MW400.01 g/mol
LogP4.86
Rot. Bonds1

About 2-(4-bromophenyl)-6-iodo-1,3-benzoxazole

2-(4-bromophenyl)-6-iodo-1,3-benzoxazole (PubChem CID 172702567) has the molecular formula C13H7BrINO and a molecular weight of 400.01 g/mol. Its IUPAC name is 2-(4-bromophenyl)-6-iodo-1,3-benzoxazole.

Molecular Properties

Compound Name2-(4-bromophenyl)-6-iodo-1,3-benzoxazole
PubChem CID172702567
Molecular FormulaC13H7BrINO
Molecular Weight400.01 g/mol
Exact Mass398.88
IUPAC Name2-(4-bromophenyl)-6-iodo-1,3-benzoxazole
SMILESBrc1ccc(-c2nc3ccc(I)cc3o2)cc1
InChIInChI=1S/C13H7BrINO/c14-9-3-1-8(2-4-9)13-16-11-6-5-10(15)7-12(11)17-13/h1-7H
InChIKeyDDUKGXIHOJIBPD-UHFFFAOYSA-N
XLogP4.86
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.01
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(6-iodo-1,3-benzoxazol-2-yl)aniline
CID 143883357
2-(4-bromophenyl)-6-chloro-1,3-benzoxazole
CID 53497105
6-[4-(4-bromophenyl)phenyl]-2-phenyl-1,3-benzoxazole
CID 170716750
CID 89035769
CID 89035769
1-[5-bromo-2-(4-iodophenyl)-1,3-benzoxazol-7-yl]ethanone
CID 67140754
6-iodo-2-methyl-1,3-benzoxazole
CID 119084609
2-[3,5-bis(trifluoromethyl)phenyl]-6-bromo-1,3-benzoxazole
CID 23025660
[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]methanol
CID 83949668
2-(4-iodophenyl)-N-methyl-1,3-benzoxazol-5-amine
CID 91682504
4-bromo-2-iodo-6-[[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 3977904
4-[2-[2-[4-(6-bromo-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N,N-diphenylaniline
CID 59228593
6-(2,6-diphenylpyrimidin-4-yl)-2-phenyl-1,3-benzoxazole
CID 147790794

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-6-iodo-1,3-benzoxazole?
The IUPAC name of 2-(4-bromophenyl)-6-iodo-1,3-benzoxazole (CID 172702567) is 2-(4-bromophenyl)-6-iodo-1,3-benzoxazole.
What is the SMILES notation for 2-(4-bromophenyl)-6-iodo-1,3-benzoxazole?
The canonical SMILES for 2-(4-bromophenyl)-6-iodo-1,3-benzoxazole is Brc1ccc(-c2nc3ccc(I)cc3o2)cc1.
What is the InChIKey of 2-(4-bromophenyl)-6-iodo-1,3-benzoxazole?
The InChIKey is DDUKGXIHOJIBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrINO/c14-9-3-1-8(2-4-9)13-16-11-6-5-10(15)7-12(11)17-13/h1-7H.
What are the key properties of 2-(4-bromophenyl)-6-iodo-1,3-benzoxazole?
2-(4-bromophenyl)-6-iodo-1,3-benzoxazole has a molecular weight of 400.01 g/mol, XLogP of 4.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-6-iodo-1,3-benzoxazole is sourced from PubChem (CID 172702567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).