N-(3,4-Dihydroxy-4-methylcyclohexa-1,5-dien-1-yl)ethanimidic acid
Basic information
- CAS
94597-39-4- Standard SMILES
CC(=O)NC1=C[C@H](O)[C@@](C)(O)C=C1- InChIKey
AEQJIBDDHRZWRI-IUCAKERBSA-N- Molecular formula
- C9H13NO3
- Average molar mass
- 183.2 g/mol
- Monoisotopic mass
- 183.08954328
Names & identifiers
- Preferred name
- N-(3,4-Dihydroxy-4-methylcyclohexa-1,5-dien-1-yl)ethanimidic acid
- IUPAC
- N-[(3S,4S)-3,4-dihydroxy-4-methylcyclohexa-1,5-dien-1-yl]acetamide
Names & synonyms
94597-39-4DTXSID60915409N-(3,4-Dihydroxy-4-methylcyclohexa-1,5-dien-1-yl)ethanimidic acidAcetamide, N-(3,4-dihydroxy-4-methyl-1,5-cyclohexadien-1-yl)-, cis-N-[(3S,4S)-3,4-Dihydroxy-4-methylcyclohexa-1,5-dien-1-yl]ethanimidic acid
Database identifiers
- CAS
94597-39-4- PubChem CID
- 185356
- DTXSID
DTXSID60915409
Properties
Computed structural properties
- XLogP
- -1
- Topological polar surface area
- 69.6 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 283
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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