2-(4-aminophenyl)-1,3-benzoxazol-6-amine

C13H11N3O — CID 542899

IUPAC2-(4-aminophenyl)-1,3-benzoxazol-6-amine
SMILESNc1ccc(-c2nc3ccc(N)cc3o2)cc1
InChIInChI=1S/C13H11N3O/c14-9-3-1-8(2-4-9)13-16-11-6-5-10(15)7-12(11)17-13/h1-7H,14-15H2
InChIKeyIBKFNGCWUPNUHY-UHFFFAOYSA-N
MW225.25 g/mol
LogP2.66
Rot. Bonds1

About 2-(4-aminophenyl)-1,3-benzoxazol-6-amine

2-(4-aminophenyl)-1,3-benzoxazol-6-amine (PubChem CID 542899) has the molecular formula C13H11N3O and a molecular weight of 225.25 g/mol. Its IUPAC name is 2-(4-aminophenyl)-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name2-(4-aminophenyl)-1,3-benzoxazol-6-amine
PubChem CID542899
Molecular FormulaC13H11N3O
Molecular Weight225.25 g/mol
Exact Mass225.09
IUPAC Name2-(4-aminophenyl)-1,3-benzoxazol-6-amine
SMILESNc1ccc(-c2nc3ccc(N)cc3o2)cc1
InChIInChI=1S/C13H11N3O/c14-9-3-1-8(2-4-9)13-16-11-6-5-10(15)7-12(11)17-13/h1-7H,14-15H2
InChIKeyIBKFNGCWUPNUHY-UHFFFAOYSA-N
XLogP2.66
TPSA78.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-aminophenyl)-1,3-benzoxazol-6-amine?
The IUPAC name of 2-(4-aminophenyl)-1,3-benzoxazol-6-amine (CID 542899) is 2-(4-aminophenyl)-1,3-benzoxazol-6-amine.
What is the SMILES notation for 2-(4-aminophenyl)-1,3-benzoxazol-6-amine?
The canonical SMILES for 2-(4-aminophenyl)-1,3-benzoxazol-6-amine is Nc1ccc(-c2nc3ccc(N)cc3o2)cc1.
What is the InChIKey of 2-(4-aminophenyl)-1,3-benzoxazol-6-amine?
The InChIKey is IBKFNGCWUPNUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O/c14-9-3-1-8(2-4-9)13-16-11-6-5-10(15)7-12(11)17-13/h1-7H,14-15H2.
What are the key properties of 2-(4-aminophenyl)-1,3-benzoxazol-6-amine?
2-(4-aminophenyl)-1,3-benzoxazol-6-amine has a molecular weight of 225.25 g/mol, XLogP of 2.66, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-1,3-benzoxazol-6-amine is sourced from PubChem (CID 542899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).