1-nitroso-4-phenyl-2H-1,4-benzodiazepine-3,5-dione

C15H11N3O3 — CID 11369520

IUPAC1-nitroso-4-phenyl-2H-1,4-benzodiazepine-3,5-dione
SMILESO=NN1CC(=O)N(c2ccccc2)C(=O)c2ccccc21
InChIInChI=1S/C15H11N3O3/c19-14-10-17(16-21)13-9-5-4-8-12(13)15(20)18(14)11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyLBELOPARQFTTAC-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.36
Rot. Bonds2

About 1-nitroso-4-phenyl-2H-1,4-benzodiazepine-3,5-dione

1-nitroso-4-phenyl-2H-1,4-benzodiazepine-3,5-dione (PubChem CID 11369520) has the molecular formula C15H11N3O3 and a molecular weight of 281.27 g/mol. Its IUPAC name is 1-nitroso-4-phenyl-2H-1,4-benzodiazepine-3,5-dione.

Molecular Properties

Compound Name1-nitroso-4-phenyl-2H-1,4-benzodiazepine-3,5-dione
PubChem CID11369520
Molecular FormulaC15H11N3O3
Molecular Weight281.27 g/mol
Exact Mass281.08
IUPAC Name1-nitroso-4-phenyl-2H-1,4-benzodiazepine-3,5-dione
SMILESO=NN1CC(=O)N(c2ccccc2)C(=O)c2ccccc21
InChIInChI=1S/C15H11N3O3/c19-14-10-17(16-21)13-9-5-4-8-12(13)15(20)18(14)11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyLBELOPARQFTTAC-UHFFFAOYSA-N
XLogP2.36
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

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1,5-diphenyl-1,5-diazocane-2,4,6,8-tetrone
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3-diazo-1-phenylquinoline-2,4-dione
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methanamine;2-phenylisoindole-1,3-dione;propane
CID 171823860
3-methylidene-1-phenylpyrrolidine-2,5-dione
CID 13108227
1-(4-phenylphenyl)benzo[cd]indol-2-one
CID 629397
1,3-diphenyl-1,3-diazinane-2,4,5,6-tetrone
CID 22323521
1-phenyl-3-phenyliminopyrrolidine-2,5-dione
CID 57166178
5,6-dimethyl-1-phenylindole-2,3-dione
CID 58784925
1-nitrosoquinoline-2,4-dione
CID 173421671

Frequently Asked Questions

What is the IUPAC name of 1-nitroso-4-phenyl-2H-1,4-benzodiazepine-3,5-dione?
The IUPAC name of 1-nitroso-4-phenyl-2H-1,4-benzodiazepine-3,5-dione (CID 11369520) is 1-nitroso-4-phenyl-2H-1,4-benzodiazepine-3,5-dione.
What is the SMILES notation for 1-nitroso-4-phenyl-2H-1,4-benzodiazepine-3,5-dione?
The canonical SMILES for 1-nitroso-4-phenyl-2H-1,4-benzodiazepine-3,5-dione is O=NN1CC(=O)N(c2ccccc2)C(=O)c2ccccc21.
What is the InChIKey of 1-nitroso-4-phenyl-2H-1,4-benzodiazepine-3,5-dione?
The InChIKey is LBELOPARQFTTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3/c19-14-10-17(16-21)13-9-5-4-8-12(13)15(20)18(14)11-6-2-1-3-7-11/h1-9H,10H2.
What are the key properties of 1-nitroso-4-phenyl-2H-1,4-benzodiazepine-3,5-dione?
1-nitroso-4-phenyl-2H-1,4-benzodiazepine-3,5-dione has a molecular weight of 281.27 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitroso-4-phenyl-2H-1,4-benzodiazepine-3,5-dione is sourced from PubChem (CID 11369520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).