8,10-dinitro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one

C13H8N4O5 — CID 3123222

IUPAC8,10-dinitro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
SMILESO=C1Nc2ccccc2Nc2c1cc([N+](=O)[O-])cc2[N+](=O)[O-]
InChIInChI=1S/C13H8N4O5/c18-13-8-5-7(16(19)20)6-11(17(21)22)12(8)14-9-3-1-2-4-10(9)15-13/h1-6,14H,(H,15,18)
InChIKeyHQANKFBCTNTADV-UHFFFAOYSA-N
MW300.23 g/mol
LogP2.81
Rot. Bonds2

About 8,10-dinitro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one

8,10-dinitro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one (PubChem CID 3123222) has the molecular formula C13H8N4O5 and a molecular weight of 300.23 g/mol. Its IUPAC name is 8,10-dinitro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name8,10-dinitro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
PubChem CID3123222
Molecular FormulaC13H8N4O5
Molecular Weight300.23 g/mol
Exact Mass300.05
IUPAC Name8,10-dinitro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
SMILESO=C1Nc2ccccc2Nc2c1cc([N+](=O)[O-])cc2[N+](=O)[O-]
InChIInChI=1S/C13H8N4O5/c18-13-8-5-7(16(19)20)6-11(17(21)22)12(8)14-9-3-1-2-4-10(9)15-13/h1-6,14H,(H,15,18)
InChIKeyHQANKFBCTNTADV-UHFFFAOYSA-N
XLogP2.81
TPSA127.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.23
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Benzamide, 2-amino-3,5-dinitro-
CID 198148
5,10-Dihydro-11H-dibenzo(b,e)(1,4)diazepin-11-one
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5,10-Dihydro-2-nitro-11H-dibenzo(b,e)(1,4)diazepin-11-one
CID 3821471
N-(2-(Benzoylamino)-4-nitrophenyl)benzamide
CID 3655259
2'-Nitrobenzanilide
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4-Nitro-2-(2-phenylacetamido)benzamide
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6,8-Dinitro-1H-quinazoline-2,4-dione
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4-Methyl-7-nitro-3,4-dihydro-1H-benzo[e][1,4]diazepine-2,5-dione
CID 616538
2-Nitro-N-Phenylbenzamide
CID 720051
Zinc03012678
CID 2783525
5-Nitro-2-[(2-phenylethyl)amino]benzamide
CID 2958444
3-nitro-N-(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)benzamide
CID 3863053

Frequently Asked Questions

What is the IUPAC name of 8,10-dinitro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 8,10-dinitro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one (CID 3123222) is 8,10-dinitro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 8,10-dinitro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 8,10-dinitro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one is O=C1Nc2ccccc2Nc2c1cc([N+](=O)[O-])cc2[N+](=O)[O-].
What is the InChIKey of 8,10-dinitro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The InChIKey is HQANKFBCTNTADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O5/c18-13-8-5-7(16(19)20)6-11(17(21)22)12(8)14-9-3-1-2-4-10(9)15-13/h1-6,14H,(H,15,18).
What are the key properties of 8,10-dinitro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
8,10-dinitro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one has a molecular weight of 300.23 g/mol, XLogP of 2.81, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8,10-dinitro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 3123222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).