2H-1,4-Benzodiazepin-2-one, 1,3-dihydro-1-(3-(dimethylamino)propyl)-7-nitro-5-phenyl-, monohydrochloride

HCID 20198

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Basic information

CAS: 4219-01-6
Standard SMILES: C[NH+](C)CCCN1C(=O)CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21.[Cl-]
InChIKey: JERMANHOFDIPQQ-UHFFFAOYSA-N
Molecular formula: C20H23ClN4O3
Average molar mass: 402.9 g/mol
Monoisotopic mass: 402.1458683

Names & identifiers

Preferred name: 2H-1,4-Benzodiazepin-2-one, 1,3-dihydro-1-(3-(dimethylamino)propyl)-7-nitro-5-phenyl-, monohydrochloride
IUPAC: dimethyl-[3-(7-nitro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)propyl]azanium chloride

Names & synonyms

2H-1,4-Benzodiazepin-2-one, 1,3-dihydro-1-(3-(dimethylamino)propyl)-7-nitro-5-phenyl-, monohydrochloride4219-01-61-(3-(Dimethylamino)propyl)-1,3-dihydro-7-nitro-5-phenyl-2H-1,4-benzodiazepin-2-one HClRefChem:267863

Database identifiers

CAS: 4219-01-6
PubChem CID: 20198

Properties

Computed structural properties

Topological polar surface area: 82.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 5
Heavy atoms: 28
Formal charge: 0
Complexity: 566

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