4-(6-iodo-1,3-benzoxazol-2-yl)aniline

C13H9IN2O — CID 143883357

IUPAC4-(6-iodo-1,3-benzoxazol-2-yl)aniline
SMILESNc1ccc(-c2nc3ccc(I)cc3o2)cc1
InChIInChI=1S/C13H9IN2O/c14-9-3-6-11-12(7-9)17-13(16-11)8-1-4-10(15)5-2-8/h1-7H,15H2
InChIKeyUXSUJXUKFYCBAX-UHFFFAOYSA-N
MW336.13 g/mol
LogP3.68
Rot. Bonds1

About 4-(6-iodo-1,3-benzoxazol-2-yl)aniline

4-(6-iodo-1,3-benzoxazol-2-yl)aniline (PubChem CID 143883357) has the molecular formula C13H9IN2O and a molecular weight of 336.13 g/mol. Its IUPAC name is 4-(6-iodo-1,3-benzoxazol-2-yl)aniline.

Molecular Properties

Compound Name4-(6-iodo-1,3-benzoxazol-2-yl)aniline
PubChem CID143883357
Molecular FormulaC13H9IN2O
Molecular Weight336.13 g/mol
Exact Mass335.98
IUPAC Name4-(6-iodo-1,3-benzoxazol-2-yl)aniline
SMILESNc1ccc(-c2nc3ccc(I)cc3o2)cc1
InChIInChI=1S/C13H9IN2O/c14-9-3-6-11-12(7-9)17-13(16-11)8-1-4-10(15)5-2-8/h1-7H,15H2
InChIKeyUXSUJXUKFYCBAX-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-(4-bromophenyl)-6-iodo-1,3-benzoxazole
CID 172702567
2-(4-aminophenyl)-1,3-benzoxazole-6-carboxylic acid
CID 82363794
4-(6-butoxy-1,3-benzoxazol-2-yl)aniline
CID 129018379
4-(6-chloro-5-fluoro-1,3-benzoxazol-2-yl)aniline
CID 82233187
4-[5-[[2-(4-aminophenyl)-1,3-benzoxazol-5-yl]methyl]-1,3-benzoxazol-2-yl]aniline
CID 1160387
4-(5-phenyl-1,3-benzoxazol-2-yl)aniline
CID 3933123
2-(3-bromo-4-fluorophenyl)-1,3-benzoxazol-6-amine
CID 103695116
4-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]aniline
CID 67334689
6-iodo-2-methyl-1,3-benzoxazole
CID 119084609
2-(1-methylpyridin-1-ium-3-yl)-1,3-benzoxazol-6-amine
CID 100817959
2-(4-iodophenyl)-N-methyl-1,3-benzoxazol-5-amine
CID 91682504
2-[4-[3-(5-amino-1,3-benzoxazol-2-yl)-1,3-benzoxazol-3-ium-2-yl]phenyl]-1,3-benzoxazol-6-amine
CID 175945846

Frequently Asked Questions

What is the IUPAC name of 4-(6-iodo-1,3-benzoxazol-2-yl)aniline?
The IUPAC name of 4-(6-iodo-1,3-benzoxazol-2-yl)aniline (CID 143883357) is 4-(6-iodo-1,3-benzoxazol-2-yl)aniline.
What is the SMILES notation for 4-(6-iodo-1,3-benzoxazol-2-yl)aniline?
The canonical SMILES for 4-(6-iodo-1,3-benzoxazol-2-yl)aniline is Nc1ccc(-c2nc3ccc(I)cc3o2)cc1.
What is the InChIKey of 4-(6-iodo-1,3-benzoxazol-2-yl)aniline?
The InChIKey is UXSUJXUKFYCBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9IN2O/c14-9-3-6-11-12(7-9)17-13(16-11)8-1-4-10(15)5-2-8/h1-7H,15H2.
What are the key properties of 4-(6-iodo-1,3-benzoxazol-2-yl)aniline?
4-(6-iodo-1,3-benzoxazol-2-yl)aniline 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 4-(6-iodo-1,3-benzoxazol-2-yl)aniline is sourced from PubChem (CID 143883357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).