2-(3-bromo-4-methylphenyl)-1,3-benzoxazol-5-amine

C14H11BrN2O — CID 790682

IUPAC2-(3-bromo-4-methylphenyl)-1,3-benzoxazol-5-amine
SMILESCc1ccc(-c2nc3cc(N)ccc3o2)cc1Br
InChIInChI=1S/C14H11BrN2O/c1-8-2-3-9(6-11(8)15)14-17-12-7-10(16)4-5-13(12)18-14/h2-7H,16H2,1H3
InChIKeyPDBGFVZTFJUDOM-UHFFFAOYSA-N
MW303.16 g/mol
LogP4.15
Rot. Bonds1

About 2-(3-bromo-4-methylphenyl)-1,3-benzoxazol-5-amine

2-(3-bromo-4-methylphenyl)-1,3-benzoxazol-5-amine (PubChem CID 790682) has the molecular formula C14H11BrN2O and a molecular weight of 303.16 g/mol. Its IUPAC name is 2-(3-bromo-4-methylphenyl)-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-(3-bromo-4-methylphenyl)-1,3-benzoxazol-5-amine
PubChem CID790682
Molecular FormulaC14H11BrN2O
Molecular Weight303.16 g/mol
Exact Mass302.01
IUPAC Name2-(3-bromo-4-methylphenyl)-1,3-benzoxazol-5-amine
SMILESCc1ccc(-c2nc3cc(N)ccc3o2)cc1Br
InChIInChI=1S/C14H11BrN2O/c1-8-2-3-9(6-11(8)15)14-17-12-7-10(16)4-5-13(12)18-14/h2-7H,16H2,1H3
InChIKeyPDBGFVZTFJUDOM-UHFFFAOYSA-N
XLogP4.15
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.16
LogP ≤ 54.15
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-(3-bromo-4-methylphenyl)-1,3-benzoxazol-5-amine?
The IUPAC name of 2-(3-bromo-4-methylphenyl)-1,3-benzoxazol-5-amine (CID 790682) is 2-(3-bromo-4-methylphenyl)-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-(3-bromo-4-methylphenyl)-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-(3-bromo-4-methylphenyl)-1,3-benzoxazol-5-amine is Cc1ccc(-c2nc3cc(N)ccc3o2)cc1Br.
What is the InChIKey of 2-(3-bromo-4-methylphenyl)-1,3-benzoxazol-5-amine?
The InChIKey is PDBGFVZTFJUDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O/c1-8-2-3-9(6-11(8)15)14-17-12-7-10(16)4-5-13(12)18-14/h2-7H,16H2,1H3.
What are the key properties of 2-(3-bromo-4-methylphenyl)-1,3-benzoxazol-5-amine?
2-(3-bromo-4-methylphenyl)-1,3-benzoxazol-5-amine has a molecular weight of 303.16 g/mol, XLogP of 4.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methylphenyl)-1,3-benzoxazol-5-amine is sourced from PubChem (CID 790682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).