6-amino-3H-1,3-benzoxazol-2-one

C7H6N2O2 — CID 826989

IUPAC6-amino-3H-1,3-benzoxazol-2-one
SMILESNc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C7H6N2O2/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,8H2,(H,9,10)
InChIKeySTLPJYGZOIEDAJ-UHFFFAOYSA-N
MW150.14 g/mol
LogP0.70
Rot. Bonds

About 6-amino-3H-1,3-benzoxazol-2-one

6-amino-3H-1,3-benzoxazol-2-one (PubChem CID 826989) has the molecular formula C7H6N2O2 and a molecular weight of 150.14 g/mol. Its IUPAC name is 6-amino-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-amino-3H-1,3-benzoxazol-2-one
PubChem CID826989
Molecular FormulaC7H6N2O2
Molecular Weight150.14 g/mol
Exact Mass150.04
IUPAC Name6-amino-3H-1,3-benzoxazol-2-one
SMILESNc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C7H6N2O2/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,8H2,(H,9,10)
InChIKeySTLPJYGZOIEDAJ-UHFFFAOYSA-N
XLogP0.70
TPSA72.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.14
LogP ≤ 50.70
H-Bond Donors ≤ 52
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 6-amino-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-amino-3H-1,3-benzoxazol-2-one (CID 826989) is 6-amino-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-amino-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-amino-3H-1,3-benzoxazol-2-one is Nc1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 6-amino-3H-1,3-benzoxazol-2-one?
The InChIKey is STLPJYGZOIEDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O2/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,8H2,(H,9,10).
What are the key properties of 6-amino-3H-1,3-benzoxazol-2-one?
6-amino-3H-1,3-benzoxazol-2-one has a molecular weight of 150.14 g/mol, XLogP of 0.70, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 826989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).