2-[2-(dimethylamino)ethyl]-4-nitrobenzo[e]isoindole-1,3-dione

C16H15N3O4 — CID 21327568

IUPAC2-[2-(dimethylamino)ethyl]-4-nitrobenzo[e]isoindole-1,3-dione
SMILESCN(C)CCN1C(=O)c2c([N+](=O)[O-])cc3ccccc3c2C1=O
InChIInChI=1S/C16H15N3O4/c1-17(2)7-8-18-15(20)13-11-6-4-3-5-10(11)9-12(19(22)23)14(13)16(18)21/h3-6,9H,7-8H2,1-2H3
InChIKeyIEFVPOZHDZCJCR-UHFFFAOYSA-N
MW313.31 g/mol
LogP1.91
Rot. Bonds4

About 2-[2-(dimethylamino)ethyl]-4-nitrobenzo[e]isoindole-1,3-dione

2-[2-(dimethylamino)ethyl]-4-nitrobenzo[e]isoindole-1,3-dione (PubChem CID 21327568) has the molecular formula C16H15N3O4 and a molecular weight of 313.31 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl]-4-nitrobenzo[e]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl]-4-nitrobenzo[e]isoindole-1,3-dione
PubChem CID21327568
Molecular FormulaC16H15N3O4
Molecular Weight313.31 g/mol
Exact Mass313.11
IUPAC Name2-[2-(dimethylamino)ethyl]-4-nitrobenzo[e]isoindole-1,3-dione
SMILESCN(C)CCN1C(=O)c2c([N+](=O)[O-])cc3ccccc3c2C1=O
InChIInChI=1S/C16H15N3O4/c1-17(2)7-8-18-15(20)13-11-6-4-3-5-10(11)9-12(19(22)23)14(13)16(18)21/h3-6,9H,7-8H2,1-2H3
InChIKeyIEFVPOZHDZCJCR-UHFFFAOYSA-N
XLogP1.91
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 51.91
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

4-nitro-2-(2-piperidin-1-ylethyl)benzo[e]isoindole-1,3-dione
CID 21327565
10-amino-15-[2-(dimethylamino)ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione
CID 11724386
10-(dimethylamino)-15-[2-(dimethylamino)ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione
CID 10570585
N-[15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-10-yl]acetamide
CID 10339437
14-[2-(dimethylamino)ethyl]-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-15-one;14-[2-(dimethylamino)ethyl]-10-nitro-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-15-one
CID 160893782
2-[2-(dimethylamino)ethyl]-5-nitrobenzo[de]isoquinoline-1,3-dione;hydrochloride
CID 12680929
4-[2-(dimethylamino)ethyl]-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15,17,19-octaene-3,5-dione
CID 11646133
15-[2-(dimethylamino)ethyl]-6-[(4-methylphenyl)methylideneamino]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione
CID 16718517
1,2,3-trinitronaphthalene
CID 22719066
8-bromo-2-[2-(dimethylamino)ethyl]-4-methylpyrrolo[3,4-c]quinoline-1,3-dione
CID 15154346
N-[2-(dimethylamino)ethyl]-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 110839140
5-chloro-2-[3-(dimethylamino)propyl]benzo[e]isoindole-1,3-dione
CID 90953676

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl]-4-nitrobenzo[e]isoindole-1,3-dione?
The IUPAC name of 2-[2-(dimethylamino)ethyl]-4-nitrobenzo[e]isoindole-1,3-dione (CID 21327568) is 2-[2-(dimethylamino)ethyl]-4-nitrobenzo[e]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl]-4-nitrobenzo[e]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(dimethylamino)ethyl]-4-nitrobenzo[e]isoindole-1,3-dione is CN(C)CCN1C(=O)c2c([N+](=O)[O-])cc3ccccc3c2C1=O.
What is the InChIKey of 2-[2-(dimethylamino)ethyl]-4-nitrobenzo[e]isoindole-1,3-dione?
The InChIKey is IEFVPOZHDZCJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4/c1-17(2)7-8-18-15(20)13-11-6-4-3-5-10(11)9-12(19(22)23)14(13)16(18)21/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 2-[2-(dimethylamino)ethyl]-4-nitrobenzo[e]isoindole-1,3-dione?
2-[2-(dimethylamino)ethyl]-4-nitrobenzo[e]isoindole-1,3-dione has a molecular weight of 313.31 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl]-4-nitrobenzo[e]isoindole-1,3-dione is sourced from PubChem (CID 21327568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).