4-nitro-2-(2-piperidin-1-ylethyl)benzo[e]isoindole-1,3-dione

C19H19N3O4 — CID 21327565

IUPAC4-nitro-2-(2-piperidin-1-ylethyl)benzo[e]isoindole-1,3-dione
SMILESO=C1c2c([N+](=O)[O-])cc3ccccc3c2C(=O)N1CCN1CCCCC1
InChIInChI=1S/C19H19N3O4/c23-18-16-14-7-3-2-6-13(14)12-15(22(25)26)17(16)19(24)21(18)11-10-20-8-4-1-5-9-20/h2-3,6-7,12H,1,4-5,8-11H2
InChIKeyVRYFJZRIZUQKBZ-UHFFFAOYSA-N
MW353.38 g/mol
LogP2.83
Rot. Bonds4

About 4-nitro-2-(2-piperidin-1-ylethyl)benzo[e]isoindole-1,3-dione

4-nitro-2-(2-piperidin-1-ylethyl)benzo[e]isoindole-1,3-dione (PubChem CID 21327565) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is 4-nitro-2-(2-piperidin-1-ylethyl)benzo[e]isoindole-1,3-dione.

Molecular Properties

Compound Name4-nitro-2-(2-piperidin-1-ylethyl)benzo[e]isoindole-1,3-dione
PubChem CID21327565
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Name4-nitro-2-(2-piperidin-1-ylethyl)benzo[e]isoindole-1,3-dione
SMILESO=C1c2c([N+](=O)[O-])cc3ccccc3c2C(=O)N1CCN1CCCCC1
InChIInChI=1S/C19H19N3O4/c23-18-16-14-7-3-2-6-13(14)12-15(22(25)26)17(16)19(24)21(18)11-10-20-8-4-1-5-9-20/h2-3,6-7,12H,1,4-5,8-11H2
InChIKeyVRYFJZRIZUQKBZ-UHFFFAOYSA-N
XLogP2.83
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.83
H-Bond Donors ≤ 50
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-[2-(dimethylamino)ethyl]-4-nitrobenzo[e]isoindole-1,3-dione
CID 21327568
2-(2-piperidin-1-ylethyl)benzo[de]isoquinoline-1,3-dione
CID 3389100
5-nitro-1-(2-pyrrolidin-1-ylethyl)indole-2,3-dione
CID 28782766
8-chloro-4-methyl-2-(2-pyrrolidin-1-ylethyl)pyrrolo[3,4-c]quinoline-1,3-dione
CID 6710992
2-(2-nitrophenyl)-N-(2-piperidin-1-ylethyl)ethanamine
CID 63063657
2-nitro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 60658869
1,2,3-trinitronaphthalene
CID 22719066
(15S,19S)-17-(2-piperidin-1-ylethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1214701
(15R,19R)-17-(2-piperidin-1-ylethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1214699
2-(2-morpholin-4-ylethyl)-5-nitrobenzo[de]isoquinoline-1,3-dione
CID 12680935
N-[(2-nitrophenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 28654094
5-nitro-1-(2-piperidin-1-ylethyl)pyrimidine-2,4-dione
CID 63810983

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-(2-piperidin-1-ylethyl)benzo[e]isoindole-1,3-dione?
The IUPAC name of 4-nitro-2-(2-piperidin-1-ylethyl)benzo[e]isoindole-1,3-dione (CID 21327565) is 4-nitro-2-(2-piperidin-1-ylethyl)benzo[e]isoindole-1,3-dione.
What is the SMILES notation for 4-nitro-2-(2-piperidin-1-ylethyl)benzo[e]isoindole-1,3-dione?
The canonical SMILES for 4-nitro-2-(2-piperidin-1-ylethyl)benzo[e]isoindole-1,3-dione is O=C1c2c([N+](=O)[O-])cc3ccccc3c2C(=O)N1CCN1CCCCC1.
What is the InChIKey of 4-nitro-2-(2-piperidin-1-ylethyl)benzo[e]isoindole-1,3-dione?
The InChIKey is VRYFJZRIZUQKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4/c23-18-16-14-7-3-2-6-13(14)12-15(22(25)26)17(16)19(24)21(18)11-10-20-8-4-1-5-9-20/h2-3,6-7,12H,1,4-5,8-11H2.
What are the key properties of 4-nitro-2-(2-piperidin-1-ylethyl)benzo[e]isoindole-1,3-dione?
4-nitro-2-(2-piperidin-1-ylethyl)benzo[e]isoindole-1,3-dione has a molecular weight of 353.38 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-(2-piperidin-1-ylethyl)benzo[e]isoindole-1,3-dione is sourced from PubChem (CID 21327565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).