Basic information
- CAS
27455-40-9- Standard SMILES
O=C(O)CCCCCNC(=O)c1coc2ccc(Cl)cc2c1=O- InChIKey
WVKSJNZDEOKELM-UHFFFAOYSA-N- Molecular formula
- C16H16ClNO5
- Average molar mass
- 337.75 g/mol
- Monoisotopic mass
- 337.0717003
Names & identifiers
- Preferred name
- Hexanoic acid, 6-(6-chloro-4-oxo-4H-1-benzopyran-2-carboxamido)-
- IUPAC
- 6-[(6-chloro-4-oxochromene-3-carbonyl)amino]hexanoic acid
Names & synonyms
HEXANOIC ACID, 6-(6-CHLORO-4-OXO-4H-1-BENZOPYRAN-2-CARBOXAMIDO)-27455-40-9BRN 13987776-(6-Chloro-4-oxo-4H-1-benzopyran-2-carboxamido)hexanoic acidDTXSID701818756-(6-Chloro-4-oxo-4H-1-benzopyran-3-carboxamido)hexanoic acid
Database identifiers
- CAS
27455-40-9- PubChem CID
- 33864
- DTXSID
DTXSID70181875
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 92.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 505
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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