2-(2-chlorophenyl)-1,3-benzoxazol-6-amine

C13H9ClN2O — CID 39112111

IUPAC2-(2-chlorophenyl)-1,3-benzoxazol-6-amine
SMILESNc1ccc2nc(-c3ccccc3Cl)oc2c1
InChIInChI=1S/C13H9ClN2O/c14-10-4-2-1-3-9(10)13-16-11-6-5-8(15)7-12(11)17-13/h1-7H,15H2
InChIKeyJAUJLLJKGXLRIZ-UHFFFAOYSA-N
MW244.68 g/mol
LogP3.73
Rot. Bonds1

About 2-(2-chlorophenyl)-1,3-benzoxazol-6-amine

2-(2-chlorophenyl)-1,3-benzoxazol-6-amine (PubChem CID 39112111) has the molecular formula C13H9ClN2O and a molecular weight of 244.68 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name2-(2-chlorophenyl)-1,3-benzoxazol-6-amine
PubChem CID39112111
Molecular FormulaC13H9ClN2O
Molecular Weight244.68 g/mol
Exact Mass244.04
IUPAC Name2-(2-chlorophenyl)-1,3-benzoxazol-6-amine
SMILESNc1ccc2nc(-c3ccccc3Cl)oc2c1
InChIInChI=1S/C13H9ClN2O/c14-10-4-2-1-3-9(10)13-16-11-6-5-8(15)7-12(11)17-13/h1-7H,15H2
InChIKeyJAUJLLJKGXLRIZ-UHFFFAOYSA-N
XLogP3.73
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.68
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-1,3-benzoxazol-6-amine?
The IUPAC name of 2-(2-chlorophenyl)-1,3-benzoxazol-6-amine (CID 39112111) is 2-(2-chlorophenyl)-1,3-benzoxazol-6-amine.
What is the SMILES notation for 2-(2-chlorophenyl)-1,3-benzoxazol-6-amine?
The canonical SMILES for 2-(2-chlorophenyl)-1,3-benzoxazol-6-amine is Nc1ccc2nc(-c3ccccc3Cl)oc2c1.
What is the InChIKey of 2-(2-chlorophenyl)-1,3-benzoxazol-6-amine?
The InChIKey is JAUJLLJKGXLRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O/c14-10-4-2-1-3-9(10)13-16-11-6-5-8(15)7-12(11)17-13/h1-7H,15H2.
What are the key properties of 2-(2-chlorophenyl)-1,3-benzoxazol-6-amine?
2-(2-chlorophenyl)-1,3-benzoxazol-6-amine has a molecular weight of 244.68 g/mol, XLogP of 3.73, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-1,3-benzoxazol-6-amine is sourced from PubChem (CID 39112111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).