Basic information
- CAS
675573-59-8- Standard SMILES
N#CC1=C(N)Oc2ccc(Br)cc2C1C(C#N)C#N- InChIKey
LXQDTMNJKPKLSK-UHFFFAOYSA-N- Molecular formula
- C13H7BrN4O
- Average molar mass
- 315.12 g/mol
- Monoisotopic mass
- 313.98032
Names & identifiers
- Preferred name
- Propanedinitrile, (2-amino-6-bromo-3-cyano-4H-1-benzopyran-4-yl)-
- IUPAC
- 2-(2-amino-6-bromo-3-cyano-4H-chromen-4-yl)propanedinitrile
Names & synonyms
Propanedinitrile, (2-amino-6-bromo-3-cyano-4H-1-benzopyran-4-yl)-675573-59-82-(2-amino-6-bromo-3-cyano-4H-chromen-4-yl)propanedinitrileMaybridge1_004011SCHEMBL7652526HMS552O07DTXSID70384546(2-Amino-6-bromo-3-cyano-4H-1-benzopyran-4-yl)propanedinitrile
Database identifiers
- CAS
675573-59-8- PubChem CID
- 2807465
- DTXSID
DTXSID70384546- Nikkaji
- J2.373.979H
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 107 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 541
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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