3-nitro-5,12-dihydrobenzo[c][1,6]benzodiazocine-6,11-dione

C14H9N3O4 — CID 3128964

IUPAC3-nitro-5,12-dihydrobenzo[c][1,6]benzodiazocine-6,11-dione
SMILESO=C1Nc2ccc([N+](=O)[O-])cc2NC(=O)c2ccccc21
InChIInChI=1S/C14H9N3O4/c18-13-9-3-1-2-4-10(9)14(19)16-12-7-8(17(20)21)5-6-11(12)15-13/h1-7H,(H,15,18)(H,16,19)
InChIKeyNUKBMCJYIMGHGT-UHFFFAOYSA-N
MW283.24 g/mol
LogP2.41
Rot. Bonds1

About 3-nitro-5,12-dihydrobenzo[c][1,6]benzodiazocine-6,11-dione

3-nitro-5,12-dihydrobenzo[c][1,6]benzodiazocine-6,11-dione (PubChem CID 3128964) has the molecular formula C14H9N3O4 and a molecular weight of 283.24 g/mol. Its IUPAC name is 3-nitro-5,12-dihydrobenzo[c][1,6]benzodiazocine-6,11-dione.

Molecular Properties

Compound Name3-nitro-5,12-dihydrobenzo[c][1,6]benzodiazocine-6,11-dione
PubChem CID3128964
Molecular FormulaC14H9N3O4
Molecular Weight283.24 g/mol
Exact Mass283.06
IUPAC Name3-nitro-5,12-dihydrobenzo[c][1,6]benzodiazocine-6,11-dione
SMILESO=C1Nc2ccc([N+](=O)[O-])cc2NC(=O)c2ccccc21
InChIInChI=1S/C14H9N3O4/c18-13-9-3-1-2-4-10(9)14(19)16-12-7-8(17(20)21)5-6-11(12)15-13/h1-7H,(H,15,18)(H,16,19)
InChIKeyNUKBMCJYIMGHGT-UHFFFAOYSA-N
XLogP2.41
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 52.41
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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Related Compounds

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CID 5252616
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CID 174942814
2-(furan-2-yl)-2-hydroxy-1-(7-nitro-3-oxo-1,4-dihydroquinoxalin-2-ylidene)ethanolate
CID 135720694
8-nitro-5,11-dihydrobenzo[c][1]benzazepin-6-one
CID 20813911
(3Z)-3-[(4-nitrophenyl)methylidene]isoindol-1-one
CID 12525674
4-[(3-nitrophenyl)methylidene]isoquinoline-1,3-dione
CID 91942073
3-[benzyl(phenyl)hydrazinylidene]-5-nitro-1H-indol-2-one
CID 135420626
3-(2-hydroxy-5-nitrophenyl)imino-1H-indol-2-one
CID 135416717
3-(2-methyl-4-nitrophenyl)imino-1H-indol-2-one
CID 135519848
(2S)-6-nitro-2-phenyl-2,3-dihydro-1H-quinazolin-4-one
CID 129390666
2-(5-nitro-2-oxo-1H-indol-3-ylidene)propanedinitrile
CID 3374314
N-[5-nitro-2-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl)phenyl]methanesulfonamide
CID 56952197

Frequently Asked Questions

What is the IUPAC name of 3-nitro-5,12-dihydrobenzo[c][1,6]benzodiazocine-6,11-dione?
The IUPAC name of 3-nitro-5,12-dihydrobenzo[c][1,6]benzodiazocine-6,11-dione (CID 3128964) is 3-nitro-5,12-dihydrobenzo[c][1,6]benzodiazocine-6,11-dione.
What is the SMILES notation for 3-nitro-5,12-dihydrobenzo[c][1,6]benzodiazocine-6,11-dione?
The canonical SMILES for 3-nitro-5,12-dihydrobenzo[c][1,6]benzodiazocine-6,11-dione is O=C1Nc2ccc([N+](=O)[O-])cc2NC(=O)c2ccccc21.
What is the InChIKey of 3-nitro-5,12-dihydrobenzo[c][1,6]benzodiazocine-6,11-dione?
The InChIKey is NUKBMCJYIMGHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O4/c18-13-9-3-1-2-4-10(9)14(19)16-12-7-8(17(20)21)5-6-11(12)15-13/h1-7H,(H,15,18)(H,16,19).
What are the key properties of 3-nitro-5,12-dihydrobenzo[c][1,6]benzodiazocine-6,11-dione?
3-nitro-5,12-dihydrobenzo[c][1,6]benzodiazocine-6,11-dione has a molecular weight of 283.24 g/mol, XLogP of 2.41, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-5,12-dihydrobenzo[c][1,6]benzodiazocine-6,11-dione is sourced from PubChem (CID 3128964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).