11-(2-methylphenyl)-5-(2-nitrophenyl)benzo[c][1,5]benzodiazocine-6,12-dione

C27H19N3O4 — CID 130450296

IUPAC11-(2-methylphenyl)-5-(2-nitrophenyl)benzo[c][1,5]benzodiazocine-6,12-dione
SMILESCc1ccccc1N1C(=O)c2ccccc2N(c2ccccc2[N+](=O)[O-])C(=O)c2ccccc21
InChIInChI=1S/C27H19N3O4/c1-18-10-2-5-13-21(18)28-22-14-6-3-11-19(22)27(32)29(23-15-7-4-12-20(23)26(28)31)24-16-8-9-17-25(24)30(33)34/h2-17H,1H3
InChIKeyDLBYAKMIIJDMKL-UHFFFAOYSA-N
MW449.47 g/mol
LogP6.17
Rot. Bonds3

About 11-(2-methylphenyl)-5-(2-nitrophenyl)benzo[c][1,5]benzodiazocine-6,12-dione

11-(2-methylphenyl)-5-(2-nitrophenyl)benzo[c][1,5]benzodiazocine-6,12-dione (PubChem CID 130450296) has the molecular formula C27H19N3O4 and a molecular weight of 449.47 g/mol. Its IUPAC name is 11-(2-methylphenyl)-5-(2-nitrophenyl)benzo[c][1,5]benzodiazocine-6,12-dione.

Molecular Properties

Compound Name11-(2-methylphenyl)-5-(2-nitrophenyl)benzo[c][1,5]benzodiazocine-6,12-dione
PubChem CID130450296
Molecular FormulaC27H19N3O4
Molecular Weight449.47 g/mol
Exact Mass449.14
IUPAC Name11-(2-methylphenyl)-5-(2-nitrophenyl)benzo[c][1,5]benzodiazocine-6,12-dione
SMILESCc1ccccc1N1C(=O)c2ccccc2N(c2ccccc2[N+](=O)[O-])C(=O)c2ccccc21
InChIInChI=1S/C27H19N3O4/c1-18-10-2-5-13-21(18)28-22-14-6-3-11-19(22)27(32)29(23-15-7-4-12-20(23)26(28)31)24-16-8-9-17-25(24)30(33)34/h2-17H,1H3
InChIKeyDLBYAKMIIJDMKL-UHFFFAOYSA-N
XLogP6.17
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.47
LogP ≤ 56.17
H-Bond Donors ≤ 50
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

2-(2,5-dimethylphenyl)-4-nitroisoindole-1,3-dione
CID 757754
2-(4-chloro-2-methylphenyl)-4-nitroisoindole-1,3-dione
CID 5110936
3-bromo-1-(2-nitrophenyl)pyrrole-2,5-dione
CID 163361599
4-[2-(2-methylphenyl)-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl]benzoic acid
CID 126002623
(5Z)-3-(2-methylphenyl)-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidine-2,4-dione
CID 18836701
2-(4-methoxy-2-nitrophenyl)isoindole-1,3-dione
CID 619974
2-(2-nitro-4-phenylphenyl)isoindole-1,3-dione
CID 3412114
(4R)-4-acetyl-1-(2-nitrophenyl)pyrrolidine-2,3,5-trione
CID 98552878
2-(2,6-dimethylphenyl)-6,7-dinitrobenzo[de]isoquinoline-1,3-dione
CID 3944051
ethane;1-(2-methylphenyl)pyrrole-2,5-dione
CID 67631676
3-(N-methylanilino)-1-(2-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542741
2-(2-methylquinolin-4-yl)-4-nitroisoindole-1,3-dione
CID 4584182

Frequently Asked Questions

What is the IUPAC name of 11-(2-methylphenyl)-5-(2-nitrophenyl)benzo[c][1,5]benzodiazocine-6,12-dione?
The IUPAC name of 11-(2-methylphenyl)-5-(2-nitrophenyl)benzo[c][1,5]benzodiazocine-6,12-dione (CID 130450296) is 11-(2-methylphenyl)-5-(2-nitrophenyl)benzo[c][1,5]benzodiazocine-6,12-dione.
What is the SMILES notation for 11-(2-methylphenyl)-5-(2-nitrophenyl)benzo[c][1,5]benzodiazocine-6,12-dione?
The canonical SMILES for 11-(2-methylphenyl)-5-(2-nitrophenyl)benzo[c][1,5]benzodiazocine-6,12-dione is Cc1ccccc1N1C(=O)c2ccccc2N(c2ccccc2[N+](=O)[O-])C(=O)c2ccccc21.
What is the InChIKey of 11-(2-methylphenyl)-5-(2-nitrophenyl)benzo[c][1,5]benzodiazocine-6,12-dione?
The InChIKey is DLBYAKMIIJDMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N3O4/c1-18-10-2-5-13-21(18)28-22-14-6-3-11-19(22)27(32)29(23-15-7-4-12-20(23)26(28)31)24-16-8-9-17-25(24)30(33)34/h2-17H,1H3.
What are the key properties of 11-(2-methylphenyl)-5-(2-nitrophenyl)benzo[c][1,5]benzodiazocine-6,12-dione?
11-(2-methylphenyl)-5-(2-nitrophenyl)benzo[c][1,5]benzodiazocine-6,12-dione has a molecular weight of 449.47 g/mol, XLogP of 6.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-methylphenyl)-5-(2-nitrophenyl)benzo[c][1,5]benzodiazocine-6,12-dione is sourced from PubChem (CID 130450296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).