5-chloro-2-(3-iodophenyl)-1,3-benzoxazol-6-amine

C13H8ClIN2O — CID 113331594

IUPAC5-chloro-2-(3-iodophenyl)-1,3-benzoxazol-6-amine
SMILESNc1cc2oc(-c3cccc(I)c3)nc2cc1Cl
InChIInChI=1S/C13H8ClIN2O/c14-9-5-11-12(6-10(9)16)18-13(17-11)7-2-1-3-8(15)4-7/h1-6H,16H2
InChIKeyIVFGDQFDSLVMGX-UHFFFAOYSA-N
MW370.58 g/mol
LogP4.34
Rot. Bonds1

About 5-chloro-2-(3-iodophenyl)-1,3-benzoxazol-6-amine

5-chloro-2-(3-iodophenyl)-1,3-benzoxazol-6-amine (PubChem CID 113331594) has the molecular formula C13H8ClIN2O and a molecular weight of 370.58 g/mol. Its IUPAC name is 5-chloro-2-(3-iodophenyl)-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name5-chloro-2-(3-iodophenyl)-1,3-benzoxazol-6-amine
PubChem CID113331594
Molecular FormulaC13H8ClIN2O
Molecular Weight370.58 g/mol
Exact Mass369.94
IUPAC Name5-chloro-2-(3-iodophenyl)-1,3-benzoxazol-6-amine
SMILESNc1cc2oc(-c3cccc(I)c3)nc2cc1Cl
InChIInChI=1S/C13H8ClIN2O/c14-9-5-11-12(6-10(9)16)18-13(17-11)7-2-1-3-8(15)4-7/h1-6H,16H2
InChIKeyIVFGDQFDSLVMGX-UHFFFAOYSA-N
XLogP4.34
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.58
LogP ≤ 54.34
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

5-chloro-2-(3-chlorophenyl)-1,3-benzoxazol-6-amine
CID 115539701
5-chloro-2-(3-chloro-4-iodophenyl)-1,3-benzoxazol-6-amine
CID 103220838
2-(3-iodophenyl)-1,3-benzoxazol-4-amine
CID 79022155
5-chloro-2-(3-chloro-2-methylphenyl)-1,3-benzoxazol-6-amine
CID 107096884
5-chloro-2-(5-methylfuran-3-yl)-1,3-benzoxazol-6-amine
CID 114820837
2-(3-bromo-5-chlorophenyl)-5-chloro-1,3-benzoxazol-6-amine
CID 107939135
2-(3-iodophenyl)-[1,3]oxazolo[4,5-c]pyridine
CID 91677478
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(3-iodophenyl)-1,3-benzoxazol-5-amine
CID 168583468
[3-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)phenyl]methanamine
CID 82719724
2-(3-chlorophenyl)-1,3-benzoxazol-5-amine
CID 721061
2-chloro-4-(6-chloro-1,3-benzoxazol-2-yl)aniline
CID 81433223
5-methyl-2-phenyl-1,3-benzoxazol-6-amine
CID 155036238

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3-iodophenyl)-1,3-benzoxazol-6-amine?
The IUPAC name of 5-chloro-2-(3-iodophenyl)-1,3-benzoxazol-6-amine (CID 113331594) is 5-chloro-2-(3-iodophenyl)-1,3-benzoxazol-6-amine.
What is the SMILES notation for 5-chloro-2-(3-iodophenyl)-1,3-benzoxazol-6-amine?
The canonical SMILES for 5-chloro-2-(3-iodophenyl)-1,3-benzoxazol-6-amine is Nc1cc2oc(-c3cccc(I)c3)nc2cc1Cl.
What is the InChIKey of 5-chloro-2-(3-iodophenyl)-1,3-benzoxazol-6-amine?
The InChIKey is IVFGDQFDSLVMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClIN2O/c14-9-5-11-12(6-10(9)16)18-13(17-11)7-2-1-3-8(15)4-7/h1-6H,16H2.
What are the key properties of 5-chloro-2-(3-iodophenyl)-1,3-benzoxazol-6-amine?
5-chloro-2-(3-iodophenyl)-1,3-benzoxazol-6-amine has a molecular weight of 370.58 g/mol, XLogP of 4.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3-iodophenyl)-1,3-benzoxazol-6-amine is sourced from PubChem (CID 113331594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).