(1,2,4)Triazino(3,4-c)(1,4)benzoxazin-2(1H)-one, 3,5-dihydro-8-nitro-

HCID 3071995

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Basic information

CAS: 139605-53-1
Standard SMILES: O=C1CN2C(=NN1)COc1cc([N+](=O)[O-])ccc12
InChIKey: PZUPXMJBKGFWNU-UHFFFAOYSA-N
Molecular formula: C10H8N4O4
Average molar mass: 248.19 g/mol
Monoisotopic mass: 248.05455475

Names & identifiers

Preferred name: (1,2,4)Triazino(3,4-c)(1,4)benzoxazin-2(1H)-one, 3,5-dihydro-8-nitro-
IUPAC: 8-nitro-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one

Names & synonyms

(1,2,4)Triazino(3,4-c)(1,4)benzoxazin-2(1H)-one, 3,5-dihydro-8-nitro-139605-53-13,5-Dihydro-8-nitro-(1,2,4)triazino(3,4-c)(1,4)benzoxazin-2(1H)-oneDTXSID00161125RefChem:204141DTXCID60836168-Nitro-3,5-dihydro[1,2,4]triazino[3,4-c][1,4]benzoxazin-2(1H)-one

Database identifiers

CAS: 139605-53-1
PubChem CID: 3071995
DTXSID: DTXSID00161125
Nikkaji: J454.186C

Properties

Computed structural properties

XLogP: 0.3
Topological polar surface area: 99.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 0
Heavy atoms: 18
Formal charge: 0
Complexity: 419

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