1,2-Benzisoxazole-3-acetonitrile

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Basic information

CAS: 50471-17-5
Standard SMILES: N#CCc1noc2ccccc12
InChIKey: KQSZMYURDCQPJU-UHFFFAOYSA-N
Molecular formula: C9H6N2O
Average molar mass: 158.16 g/mol
Monoisotopic mass: 158.04801282

Names & identifiers

Preferred name: 1,2-Benzisoxazole-3-acetonitrile
IUPAC: 2-(1,2-benzoxazol-3-yl)acetonitrile
English name: 1,2-Benzisoxazole-3-acetonitrile(9CI)
Molecular formula: C9H6N2O
Molecular weight: 158.16

Names & synonyms

1,2-Benzisoxazole-3-acetonitrile50471-17-5DTXSID70314560RefChem:215612DTXCID102656832-(1,2-benzoxazol-3-yl)acetonitrile2-(benzo[d]isoxazol-3-yl)acetonitrileNSC285672SCHEMBL10397074KQSZMYURDCQPJU-UHFFFAOYSA-N(1,2-Benzoxazol-3-yl)acetonitrileNSC-285672

Show more names

1,2-Benzisoxazole-3-acetonitrile(9CI)

DB-259114

Database identifiers

CAS: 50471-17-5
PubChem CID: 323640
DTXSID: DTXSID70314560

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 49.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 208

Related reactions

3 records

New reaction record

HRID 301520As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 1604981As reactantuspto-grants-1976_04

HRID 1604982As reactantuspto-grants-1976_04

Compound notes

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