2-(3-iodophenyl)-1,3-benzoxazol-4-amine

C13H9IN2O — CID 79022155

IUPAC2-(3-iodophenyl)-1,3-benzoxazol-4-amine
SMILESNc1cccc2oc(-c3cccc(I)c3)nc12
InChIInChI=1S/C13H9IN2O/c14-9-4-1-3-8(7-9)13-16-12-10(15)5-2-6-11(12)17-13/h1-7H,15H2
InChIKeySIABECAXGONTHY-UHFFFAOYSA-N
MW336.13 g/mol
LogP3.68
Rot. Bonds1

About 2-(3-iodophenyl)-1,3-benzoxazol-4-amine

2-(3-iodophenyl)-1,3-benzoxazol-4-amine (PubChem CID 79022155) has the molecular formula C13H9IN2O and a molecular weight of 336.13 g/mol. Its IUPAC name is 2-(3-iodophenyl)-1,3-benzoxazol-4-amine.

Molecular Properties

Compound Name2-(3-iodophenyl)-1,3-benzoxazol-4-amine
PubChem CID79022155
Molecular FormulaC13H9IN2O
Molecular Weight336.13 g/mol
Exact Mass335.98
IUPAC Name2-(3-iodophenyl)-1,3-benzoxazol-4-amine
SMILESNc1cccc2oc(-c3cccc(I)c3)nc12
InChIInChI=1S/C13H9IN2O/c14-9-4-1-3-8(7-9)13-16-12-10(15)5-2-6-11(12)17-13/h1-7H,15H2
InChIKeySIABECAXGONTHY-UHFFFAOYSA-N
XLogP3.68
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.13
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-iodophenyl)-1,3-benzoxazole-4-carboxylic acid
CID 81345889
2-pyridin-4-yl-1,3-benzoxazol-4-amine
CID 79022529
5-chloro-2-(3-iodophenyl)-1,3-benzoxazol-6-amine
CID 113331594
4-(4-amino-1,3-benzoxazol-2-yl)benzaldehyde
CID 87406468
2-(4-fluoro-3-methoxyphenyl)-1,3-benzoxazol-4-amine
CID 81284777
2-(3-bromo-5-chlorophenyl)-1,3-benzoxazol-4-amine
CID 114018373
2-(3-iodophenyl)-[1,3]oxazolo[4,5-c]pyridine
CID 91677478
2-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]hydrazinylidene]propanedinitrile
CID 169339225
2-(3-iodophenyl)-5-phenyl-1,3,4-oxadiazole
CID 749918
2-(5-fluoro-2-pyridinyl)-1,3-benzoxazol-4-amine
CID 104638623
2-[2-(2-aminophenyl)-1,3-benzoxazol-4-yl]aniline
CID 19876178
2-[2-(4-chlorophenyl)-1,3-benzoxazol-4-yl]aniline
CID 146670605

Frequently Asked Questions

What is the IUPAC name of 2-(3-iodophenyl)-1,3-benzoxazol-4-amine?
The IUPAC name of 2-(3-iodophenyl)-1,3-benzoxazol-4-amine (CID 79022155) is 2-(3-iodophenyl)-1,3-benzoxazol-4-amine.
What is the SMILES notation for 2-(3-iodophenyl)-1,3-benzoxazol-4-amine?
The canonical SMILES for 2-(3-iodophenyl)-1,3-benzoxazol-4-amine is Nc1cccc2oc(-c3cccc(I)c3)nc12.
What is the InChIKey of 2-(3-iodophenyl)-1,3-benzoxazol-4-amine?
The InChIKey is SIABECAXGONTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9IN2O/c14-9-4-1-3-8(7-9)13-16-12-10(15)5-2-6-11(12)17-13/h1-7H,15H2.
What are the key properties of 2-(3-iodophenyl)-1,3-benzoxazol-4-amine?
2-(3-iodophenyl)-1,3-benzoxazol-4-amine has a molecular weight of 336.13 g/mol, XLogP of 3.68, 1 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-benzoxazol-4-amine is sourced from PubChem (CID 79022155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).