1,3-benzoxazol-4-amine

C7H6N2O — CID 1482202

IUPAC1,3-benzoxazol-4-amine
SMILESNc1cccc2ocnc12
InChIInChI=1S/C7H6N2O/c8-5-2-1-3-6-7(5)9-4-10-6/h1-4H,8H2
InChIKeyDXNCTLORAFZVGQ-UHFFFAOYSA-N
MW134.14 g/mol
LogP1.41
Rot. Bonds

About 1,3-benzoxazol-4-amine

1,3-benzoxazol-4-amine (PubChem CID 1482202) has the molecular formula C7H6N2O and a molecular weight of 134.14 g/mol. Its IUPAC name is 1,3-benzoxazol-4-amine.

Molecular Properties

Compound Name1,3-benzoxazol-4-amine
PubChem CID1482202
Molecular FormulaC7H6N2O
Molecular Weight134.14 g/mol
Exact Mass134.05
IUPAC Name1,3-benzoxazol-4-amine
SMILESNc1cccc2ocnc12
InChIInChI=1S/C7H6N2O/c8-5-2-1-3-6-7(5)9-4-10-6/h1-4H,8H2
InChIKeyDXNCTLORAFZVGQ-UHFFFAOYSA-N
XLogP1.41
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.14
LogP ≤ 51.41
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 1,3-benzoxazol-4-amine?
The IUPAC name of 1,3-benzoxazol-4-amine (CID 1482202) is 1,3-benzoxazol-4-amine.
What is the SMILES notation for 1,3-benzoxazol-4-amine?
The canonical SMILES for 1,3-benzoxazol-4-amine is Nc1cccc2ocnc12.
What is the InChIKey of 1,3-benzoxazol-4-amine?
The InChIKey is DXNCTLORAFZVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O/c8-5-2-1-3-6-7(5)9-4-10-6/h1-4H,8H2.
What are the key properties of 1,3-benzoxazol-4-amine?
1,3-benzoxazol-4-amine has a molecular weight of 134.14 g/mol, XLogP of 1.41, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzoxazol-4-amine is sourced from PubChem (CID 1482202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).