8-nitro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one

C13H9N3O3 — CID 3821471

IUPAC8-nitro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
SMILESO=C1Nc2ccccc2Nc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C13H9N3O3/c17-13-9-7-8(16(18)19)5-6-10(9)14-11-3-1-2-4-12(11)15-13/h1-7,14H,(H,15,17)
InChIKeyCHMWFXMDXQDWQR-UHFFFAOYSA-N
MW255.23 g/mol
LogP2.90
Rot. Bonds1

About 8-nitro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one

8-nitro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one (PubChem CID 3821471) has the molecular formula C13H9N3O3 and a molecular weight of 255.23 g/mol. Its IUPAC name is 8-nitro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name8-nitro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
PubChem CID3821471
Molecular FormulaC13H9N3O3
Molecular Weight255.23 g/mol
Exact Mass255.06
IUPAC Name8-nitro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
SMILESO=C1Nc2ccccc2Nc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C13H9N3O3/c17-13-9-7-8(16(18)19)5-6-10(9)14-11-3-1-2-4-12(11)15-13/h1-7,14H,(H,15,17)
InChIKeyCHMWFXMDXQDWQR-UHFFFAOYSA-N
XLogP2.90
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 52.90
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 8-nitro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 8-nitro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one (CID 3821471) is 8-nitro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 8-nitro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 8-nitro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one is O=C1Nc2ccccc2Nc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 8-nitro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The InChIKey is CHMWFXMDXQDWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O3/c17-13-9-7-8(16(18)19)5-6-10(9)14-11-3-1-2-4-12(11)15-13/h1-7,14H,(H,15,17).
What are the key properties of 8-nitro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
8-nitro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one has a molecular weight of 255.23 g/mol, XLogP of 2.90, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nitro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 3821471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).