2-(5H-benzo[c][1]benzazepin-6-ylmethyl)-5-nitroisoindole-1,3-dione

C23H15N3O4 — CID 11165403

IUPAC2-(5H-benzo[c][1]benzazepin-6-ylmethyl)-5-nitroisoindole-1,3-dione
SMILESO=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CC1=c2ccccc2=Cc2ccccc2N1
InChIInChI=1S/C23H15N3O4/c27-22-18-10-9-16(26(29)30)12-19(18)23(28)25(22)13-21-17-7-3-1-5-14(17)11-15-6-2-4-8-20(15)24-21/h1-12,24H,13H2
InChIKeyLGFWGXAQGAPJAR-UHFFFAOYSA-N
MW397.39 g/mol
LogP2.25
Rot. Bonds3

About 2-(5H-benzo[c][1]benzazepin-6-ylmethyl)-5-nitroisoindole-1,3-dione

2-(5H-benzo[c][1]benzazepin-6-ylmethyl)-5-nitroisoindole-1,3-dione (PubChem CID 11165403) has the molecular formula C23H15N3O4 and a molecular weight of 397.39 g/mol. Its IUPAC name is 2-(5H-benzo[c][1]benzazepin-6-ylmethyl)-5-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(5H-benzo[c][1]benzazepin-6-ylmethyl)-5-nitroisoindole-1,3-dione
PubChem CID11165403
Molecular FormulaC23H15N3O4
Molecular Weight397.39 g/mol
Exact Mass397.11
IUPAC Name2-(5H-benzo[c][1]benzazepin-6-ylmethyl)-5-nitroisoindole-1,3-dione
SMILESO=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CC1=c2ccccc2=Cc2ccccc2N1
InChIInChI=1S/C23H15N3O4/c27-22-18-10-9-16(26(29)30)12-19(18)23(28)25(22)13-21-17-7-3-1-5-14(17)11-15-6-2-4-8-20(15)24-21/h1-12,24H,13H2
InChIKeyLGFWGXAQGAPJAR-UHFFFAOYSA-N
XLogP2.25
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]benzonitrile
CID 2706843
2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3712827
2-(4-bromobutyl)-5-nitroisoindole-1,3-dione
CID 2735540
5-nitro-2-[2-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 19370940
4-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]benzonitrile
CID 2636007
2-[(4-tert-butylphenyl)methyl]-5-nitroisoindole-1,3-dione
CID 16796676
2-[(2-fluoro-4-nitrophenyl)methyl]isoindole-1,3-dione
CID 70847669
5-nitro-2-nonylisoindole-1,3-dione
CID 3089282
2-benzhydryl-5-nitroisoindole-1,3-dione
CID 67652048
3-(5-nitro-1,3-dioxoisoindol-2-yl)propanal
CID 63040575
2-(cyclopropylmethyl)-5-nitroisoindole-1,3-dione
CID 22502087
2-(3-methoxypropyl)-5-nitroisoindole-1,3-dione
CID 52634717

Frequently Asked Questions

What is the IUPAC name of 2-(5H-benzo[c][1]benzazepin-6-ylmethyl)-5-nitroisoindole-1,3-dione?
The IUPAC name of 2-(5H-benzo[c][1]benzazepin-6-ylmethyl)-5-nitroisoindole-1,3-dione (CID 11165403) is 2-(5H-benzo[c][1]benzazepin-6-ylmethyl)-5-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-(5H-benzo[c][1]benzazepin-6-ylmethyl)-5-nitroisoindole-1,3-dione?
The canonical SMILES for 2-(5H-benzo[c][1]benzazepin-6-ylmethyl)-5-nitroisoindole-1,3-dione is O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CC1=c2ccccc2=Cc2ccccc2N1.
What is the InChIKey of 2-(5H-benzo[c][1]benzazepin-6-ylmethyl)-5-nitroisoindole-1,3-dione?
The InChIKey is LGFWGXAQGAPJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N3O4/c27-22-18-10-9-16(26(29)30)12-19(18)23(28)25(22)13-21-17-7-3-1-5-14(17)11-15-6-2-4-8-20(15)24-21/h1-12,24H,13H2.
What are the key properties of 2-(5H-benzo[c][1]benzazepin-6-ylmethyl)-5-nitroisoindole-1,3-dione?
2-(5H-benzo[c][1]benzazepin-6-ylmethyl)-5-nitroisoindole-1,3-dione has a molecular weight of 397.39 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5H-benzo[c][1]benzazepin-6-ylmethyl)-5-nitroisoindole-1,3-dione is sourced from PubChem (CID 11165403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).