7-iodo-6,7-dihydro-1,3-benzoxazole

C7H6INO — CID 130369920

IUPAC7-iodo-6,7-dihydro-1,3-benzoxazole
SMILESIC1CC=Cc2ncoc21
InChIInChI=1S/C7H6INO/c8-5-2-1-3-6-7(5)10-4-9-6/h1,3-5H,2H2
InChIKeyIWUNYPUNTRMWRP-UHFFFAOYSA-N
MW247.03 g/mol
LogP2.57
Rot. Bonds

About 7-iodo-6,7-dihydro-1,3-benzoxazole

7-iodo-6,7-dihydro-1,3-benzoxazole (PubChem CID 130369920) has the molecular formula C7H6INO and a molecular weight of 247.03 g/mol. Its IUPAC name is 7-iodo-6,7-dihydro-1,3-benzoxazole.

Molecular Properties

Compound Name7-iodo-6,7-dihydro-1,3-benzoxazole
PubChem CID130369920
Molecular FormulaC7H6INO
Molecular Weight247.03 g/mol
Exact Mass246.95
IUPAC Name7-iodo-6,7-dihydro-1,3-benzoxazole
SMILESIC1CC=Cc2ncoc21
InChIInChI=1S/C7H6INO/c8-5-2-1-3-6-7(5)10-4-9-6/h1,3-5H,2H2
InChIKeyIWUNYPUNTRMWRP-UHFFFAOYSA-N
XLogP2.57
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.03
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Fluoro-6,7-dihydro-1,3-benzoxazole
CID 144710526
4,5-Dihydro-1,3-benzoxazole
CID 17861785
7H-1,3-benzoxazol-6-one
CID 20067062
6,7-Dihydro-1,3-benzoxazole
CID 20558214
6H-1,3-benzoxazol-7-one
CID 67235805
4,7-Dihydro-1,3-benzoxazole
CID 91035472
5-Methyl-6,7-dihydro-1,3-benzoxazole
CID 130369919
Pyrrolo[2,3-g][1,3]benzoxazol-7-one
CID 142649025
ethane;5-ethyl-4-[(E)-2-methylbut-1-enyl]-1,3-oxazole
CID 143344555
6-methyl-8H-cyclohepta[d][1,3]oxazole
CID 143344867
Ethane;2-fluoro-6,7-dihydro-1,3-benzoxazole
CID 144710525
7-Methyl-6,7-dihydro-1,3-benzoxazole
CID 158162252

Frequently Asked Questions

What is the IUPAC name of 7-iodo-6,7-dihydro-1,3-benzoxazole?
The IUPAC name of 7-iodo-6,7-dihydro-1,3-benzoxazole (CID 130369920) is 7-iodo-6,7-dihydro-1,3-benzoxazole.
What is the SMILES notation for 7-iodo-6,7-dihydro-1,3-benzoxazole?
The canonical SMILES for 7-iodo-6,7-dihydro-1,3-benzoxazole is IC1CC=Cc2ncoc21.
What is the InChIKey of 7-iodo-6,7-dihydro-1,3-benzoxazole?
The InChIKey is IWUNYPUNTRMWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6INO/c8-5-2-1-3-6-7(5)10-4-9-6/h1,3-5H,2H2.
What are the key properties of 7-iodo-6,7-dihydro-1,3-benzoxazole?
7-iodo-6,7-dihydro-1,3-benzoxazole has a molecular weight of 247.03 g/mol, XLogP of 2.57, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodo-6,7-dihydro-1,3-benzoxazole is sourced from PubChem (CID 130369920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).