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

C7H6N2O2 — CID 26856

IUPAC5-amino-3H-1,3-benzoxazol-2-one
SMILESNc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C7H6N2O2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,8H2,(H,9,10)
InChIKeyGJXXUHGUCBUXSL-UHFFFAOYSA-N
MW150.14 g/mol
LogP0.70
Rot. Bonds

About 5-amino-3H-1,3-benzoxazol-2-one

5-amino-3H-1,3-benzoxazol-2-one (PubChem CID 26856) has the molecular formula C7H6N2O2 and a molecular weight of 150.14 g/mol. Its IUPAC name is 5-amino-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-amino-3H-1,3-benzoxazol-2-one
PubChem CID26856
Molecular FormulaC7H6N2O2
Molecular Weight150.14 g/mol
Exact Mass150.04
IUPAC Name5-amino-3H-1,3-benzoxazol-2-one
SMILESNc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C7H6N2O2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,8H2,(H,9,10)
InChIKeyGJXXUHGUCBUXSL-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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Related Compounds

5-[amino-(4-aminophenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 116936812
6-amino-3H-1,3-benzoxazol-2-one;chloroform
CID 161389670
3,7-dihydro-[1,3]oxazolo[5,4-f][1,3]benzoxazole-2,6-dione
CID 102579895
5-(hydrazinylmethyl)-3H-1,3-benzoxazol-2-one
CID 116932358
6-amino-3H-1,3-benzoxazol-2-one;6-nitro-3H-1,3-benzoxazol-2-one
CID 157138792
5-[(1-amino-2-methylpropan-2-yl)amino]-3H-1,3-benzoxazol-2-one
CID 115131689
2-oxo-3H-1,3-benzoxazole-5-carbohydrazide
CID 116843327
5-[amino(dimethylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 116909138
5-[(4-amino-2-methylbutan-2-yl)amino]-3H-1,3-benzoxazol-2-one
CID 115134489
5-pyridin-4-yl-3H-1,3-benzoxazol-2-one
CID 12851329
5-(2-hydroxypropan-2-yl)-3H-1,3-benzoxazol-2-one
CID 117283453
6-[[(4-aminophenyl)methylamino]methyl]-3H-1,3-benzoxazol-2-one
CID 115212493

Frequently Asked Questions

What is the IUPAC name of 5-amino-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-amino-3H-1,3-benzoxazol-2-one (CID 26856) is 5-amino-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-amino-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-amino-3H-1,3-benzoxazol-2-one is Nc1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of 5-amino-3H-1,3-benzoxazol-2-one?
The InChIKey is GJXXUHGUCBUXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,8H2,(H,9,10).
What are the key properties of 5-amino-3H-1,3-benzoxazol-2-one?
5-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 5-amino-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 26856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).