3-hydroxy-7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C15H11N3O4 — CID 616119

IUPAC3-hydroxy-7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccc([N+](=O)[O-])cc2C(c2ccccc2)=NC1O
InChIInChI=1S/C15H11N3O4/c19-14-15(20)17-13(9-4-2-1-3-5-9)11-8-10(18(21)22)6-7-12(11)16-14/h1-8,15,20H,(H,16,19)
InChIKeyWFQPYFHXXXIGLW-UHFFFAOYSA-N
MW297.27 g/mol
LogP1.70
Rot. Bonds2

About 3-hydroxy-7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

3-hydroxy-7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 616119) has the molecular formula C15H11N3O4 and a molecular weight of 297.27 g/mol. Its IUPAC name is 3-hydroxy-7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-hydroxy-7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID616119
Molecular FormulaC15H11N3O4
Molecular Weight297.27 g/mol
Exact Mass297.07
IUPAC Name3-hydroxy-7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccc([N+](=O)[O-])cc2C(c2ccccc2)=NC1O
InChIInChI=1S/C15H11N3O4/c19-14-15(20)17-13(9-4-2-1-3-5-9)11-8-10(18(21)22)6-7-12(11)16-14/h1-8,15,20H,(H,16,19)
InChIKeyWFQPYFHXXXIGLW-UHFFFAOYSA-N
XLogP1.70
TPSA104.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-chloro-3-hydroxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;molecular hydrogen
CID 159104531
7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 4506
Nitrazepam sodium
CID 176507617
3-fluoro-7-nitro-5-pyridin-3-yl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 23332698
5-(2-chlorophenyl)-3-fluoro-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
CID 23332704
3-ethyl-5-(2-fluorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
CID 20562348
8-nitro-6-phenyl-11H-pyrido[2,3-b][1,4]benzodiazepine
CID 135626378
1-(4-nitrophenyl)-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea
CID 5279355
7-bromo-5-(4-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one
CID 3676999
3-hydroxy-5-nitro-1,3-dihydroindol-2-one
CID 61361847
3-methyl-7-nitro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 4860868
(3S)-7-chloro-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 3032960

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 3-hydroxy-7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 616119) is 3-hydroxy-7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-hydroxy-7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-hydroxy-7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is O=C1Nc2ccc([N+](=O)[O-])cc2C(c2ccccc2)=NC1O.
What is the InChIKey of 3-hydroxy-7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is WFQPYFHXXXIGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O4/c19-14-15(20)17-13(9-4-2-1-3-5-9)11-8-10(18(21)22)6-7-12(11)16-14/h1-8,15,20H,(H,16,19).
What are the key properties of 3-hydroxy-7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
3-hydroxy-7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 297.27 g/mol, XLogP of 1.70, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 616119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).