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

C15H11N3O3 — CID 90678828

IUPAC9-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1CN=C(c2ccccc2)c2cccc([N+](=O)[O-])c2N1
InChIInChI=1S/C15H11N3O3/c19-13-9-16-14(10-5-2-1-3-6-10)11-7-4-8-12(18(20)21)15(11)17-13/h1-8H,9H2,(H,17,19)
InChIKeyYYSSSENOSHKUEM-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.38
Rot. Bonds2

About 9-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

9-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 90678828) has the molecular formula C15H11N3O3 and a molecular weight of 281.27 g/mol. Its IUPAC name is 9-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name9-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID90678828
Molecular FormulaC15H11N3O3
Molecular Weight281.27 g/mol
Exact Mass281.08
IUPAC Name9-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1CN=C(c2ccccc2)c2cccc([N+](=O)[O-])c2N1
InChIInChI=1S/C15H11N3O3/c19-13-9-16-14(10-5-2-1-3-6-10)11-7-4-8-12(18(20)21)15(11)17-13/h1-8H,9H2,(H,17,19)
InChIKeyYYSSSENOSHKUEM-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

Clonazepam
CID 2802
Nitrazepam
CID 4506
Flunitrazepam
CID 3380
Nimetazepam
CID 4496
Norflunitrazepam
CID 520217
RO-05-2921
CID 76175
Meclonazepam
CID 3033985
Nifoxipam
CID 3058221
7-Aminonitrazepam
CID 78641
Motrazepam
CID 65764
7-nitro-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine
CID 4917312
7-Acetamidonitrazepam
CID 96190

Frequently Asked Questions

What is the IUPAC name of 9-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 9-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 90678828) is 9-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 9-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 9-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is O=C1CN=C(c2ccccc2)c2cccc([N+](=O)[O-])c2N1.
What is the InChIKey of 9-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is YYSSSENOSHKUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3/c19-13-9-16-14(10-5-2-1-3-6-10)11-7-4-8-12(18(20)21)15(11)17-13/h1-8H,9H2,(H,17,19).
What are the key properties of 9-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
9-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 9-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 90678828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).