2-[p-(Cyanoacetylamino)-phenyl]-3,4-diaza-bicyclo[4.1.0]hept-2-en-5-one hemihydrate

HCID 70488698
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Basic information

Standard SMILES
N#CCC(=O)Nc1ccc(C2=NNC(=O)C3CC23)cc1.N#CCC(=O)Nc1ccc(C2=NNC(=O)C3CC23)cc1.O
InChIKey
VHFKOJFOKAASAV-UHFFFAOYSA-N
Molecular formula
C28H26N8O5
Average molar mass
554.6 g/mol

Names & identifiers

Preferred name
2-[p-(Cyanoacetylamino)-phenyl]-3,4-diaza-bicyclo[4.1.0]hept-2-en-5-one hemihydrate
IUPAC
bis(2-cyano-N-[4-(5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)phenyl]acetamide);hydrate

Names & synonyms

SCHEMBL10997598VHFKOJFOKAASAV-UHFFFAOYSA-N2-[p-(cyanoacetylamino)-phenyl]-3,4-diaza-bicyclo[4.1.0]hept-2-en-5-one hemihydrate

Database identifiers

PubChem CID
70488698

Properties

Computed structural properties

Topological polar surface area
190 Ų
Hydrogen bond donors
5
Hydrogen bond acceptors
9
Rotatable bonds
6
Heavy atoms
41

Related reactions

1 records
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Compound notes

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