6-Bromo-7-(methylamino)isoquinoline-5,8-dione

HCID 2596

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Basic information

CAS: 662167-16-0
Standard SMILES: CNC1=C(Br)C(=O)c2ccncc2C1=O
InChIKey: YZQJGPPACTZUKY-UHFFFAOYSA-N
Molecular formula: C10H7BrN2O2
Average molar mass: 267.08 g/mol
Monoisotopic mass: 265.96909

Names & identifiers

Preferred name: 6-Bromo-7-(methylamino)isoquinoline-5,8-dione
IUPAC: 6-bromo-7-(methylamino)isoquinoline-5,8-dione

Names & synonyms

Caulibugulone B6-bromo-7-(methylamino)isoquinoline-5,8-dione662167-16-0UPCMLD00WCaulibugBNCGC00092053-01CHEMBL508779YZQJGPPACTZUKY-UHFFFAOYSA-DTXSID10274376CMLD4_000048NSC731584NSC-731584SDCCGMLS-0091593.P001

Show more names

InChI=1/C10H7BrN2O2/c1-12-8-7(11)9(14)5-2-3-13-4-6(5)10(8)15/h2-4,12H,1H3

Database identifiers

CAS: 662167-16-0
PubChem CID: 2596
DTXSID: DTXSID10274376
ChEMBL: CHEMBL508779
Nikkaji: J2.007.137K

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 59.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 15
Formal charge: 0
Complexity: 351

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