5-acetyl-7-amino-3H-1,3-benzoxazol-2-one

C9H8N2O3 — CID 82095318

IUPAC5-acetyl-7-amino-3H-1,3-benzoxazol-2-one
SMILESCC(=O)c1cc(N)c2oc(=O)[nH]c2c1
InChIInChI=1S/C9H8N2O3/c1-4(12)5-2-6(10)8-7(3-5)11-9(13)14-8/h2-3H,10H2,1H3,(H,11,13)
InChIKeyKQQTXZFDVJLIOS-UHFFFAOYSA-N
MW192.17 g/mol
LogP0.91
Rot. Bonds1

About 5-acetyl-7-amino-3H-1,3-benzoxazol-2-one

5-acetyl-7-amino-3H-1,3-benzoxazol-2-one (PubChem CID 82095318) has the molecular formula C9H8N2O3 and a molecular weight of 192.17 g/mol. Its IUPAC name is 5-acetyl-7-amino-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-acetyl-7-amino-3H-1,3-benzoxazol-2-one
PubChem CID82095318
Molecular FormulaC9H8N2O3
Molecular Weight192.17 g/mol
Exact Mass192.05
IUPAC Name5-acetyl-7-amino-3H-1,3-benzoxazol-2-one
SMILESCC(=O)c1cc(N)c2oc(=O)[nH]c2c1
InChIInChI=1S/C9H8N2O3/c1-4(12)5-2-6(10)8-7(3-5)11-9(13)14-8/h2-3H,10H2,1H3,(H,11,13)
InChIKeyKQQTXZFDVJLIOS-UHFFFAOYSA-N
XLogP0.91
TPSA89.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

7-amino-5-hydroxy-3H-1,3-benzoxazol-2-one
CID 84652280
5-acetyl-7-amino-3-methyl-1,3-benzoxazol-2-one
CID 82095331
1-(3-amino-4,5-dimethylphenyl)ethanone
CID 86160424
5-amino-7-propan-2-yl-3H-1,3-benzoxazol-2-one
CID 82230003
1-(7-amino-2-ethyl-1,3-benzoxazol-5-yl)ethanone
CID 82230247
5,7-dihydroxy-3H-1,3-benzoxazol-2-one
CID 11701104
1-(3-amino-5-methyl-4-nitrophenyl)ethanone
CID 171023644
1-(7-amino-2-cyclopropyl-1,3-benzoxazol-5-yl)ethanone
CID 82230704
4-amino-1H-benzo[e][1,3]benzoxazol-2-one
CID 20524601
2-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)amino]acetic acid
CID 115425524
2-(7-chloro-2-oxo-3H-1,3-benzoxazole-5-carbonyl)cyclopropane-1-carboxylic acid
CID 123942872
1-(3-amino-4-hydroxy-5-iodophenyl)ethanone
CID 171026761

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-7-amino-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-acetyl-7-amino-3H-1,3-benzoxazol-2-one (CID 82095318) is 5-acetyl-7-amino-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-acetyl-7-amino-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-acetyl-7-amino-3H-1,3-benzoxazol-2-one is CC(=O)c1cc(N)c2oc(=O)[nH]c2c1.
What is the InChIKey of 5-acetyl-7-amino-3H-1,3-benzoxazol-2-one?
The InChIKey is KQQTXZFDVJLIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3/c1-4(12)5-2-6(10)8-7(3-5)11-9(13)14-8/h2-3H,10H2,1H3,(H,11,13).
What are the key properties of 5-acetyl-7-amino-3H-1,3-benzoxazol-2-one?
5-acetyl-7-amino-3H-1,3-benzoxazol-2-one has a molecular weight of 192.17 g/mol, XLogP of 0.91, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-7-amino-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 82095318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).