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

C15H11N3O3 — CID 4506

IUPAC7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1
InChIInChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19)
InChIKeyKJONHKAYOJNZEC-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.38
Rot. Bonds2

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

7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 4506) has the molecular formula C15H11N3O3 and a molecular weight of 281.27 g/mol. Its IUPAC name is 7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID4506
Molecular FormulaC15H11N3O3
Molecular Weight281.27 g/mol
Exact Mass281.08
IUPAC Name7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1
InChIInChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19)
InChIKeyKJONHKAYOJNZEC-UHFFFAOYSA-N
XLogP2.38
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Nitrazepam sodium
CID 176507617
7-nitro-5-(2-nitrophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 23276342
5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
CID 87845370
7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;hydrochloride
CID 163994713
5-cyclohexa-1,3-dien-1-yl-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
CID 154097128
3-hydroxy-7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 616119
7-(6-chloro-3-pyridinyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 167814327
7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;methylcyclopropane
CID 169181138
7-(1-hydroxypropyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 161069194
8-nitro-6-phenyl-11H-pyrido[2,3-b][1,4]benzodiazepine
CID 135626378
potassium;1-methyl-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one;chloride
CID 67873195
7-fluoro-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;5-(4-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;7-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 161006111

Frequently Asked Questions

What is the IUPAC name of 7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 4506) is 7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1.
What is the InChIKey of 7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is KJONHKAYOJNZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19).
What are the key properties of 7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 281.27 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 4506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).