3-Aminobenzo[d]isoxazole-5-carbonitrile
Basic information
- CAS
201157-76-8- Standard SMILES
N#Cc1ccc2onc(N)c2c1- InChIKey
BLJRIFKEHDJSNZ-UHFFFAOYSA-N- Molecular formula
- C8H5N3O
- Average molar mass
- 159.14 g/mol
Names & identifiers
- Preferred name
- 3-Aminobenzo[d]isoxazole-5-carbonitrile
- IUPAC
- 3-amino-1,2-benzoxazole-5-carbonitrile
- English name
- 1,2-Benzisoxazole-5-carbonitrile,3-amino-(9CI)
- Molecular formula
- C8H5N3O
- Molecular weight
- 159.1448
Names & synonyms
3-Aminobenzo[d]isoxazole-5-carbonitrile201157-76-81,2-Benzisoxazole-5-carbonitrile,3-amino-(9CI)1820035-39-9SCHEMBL7158075BLJRIFKEHDJSNZ-UHFFFAOYSA-N3-amino-1,2-benzisoxazole-5-carbonitrile
Database identifiers
- CAS
201157-76-8
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 75.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 222
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Compound notes
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