2-[2-(dimethylamino)ethyl]-5-nitrobenzo[de]isoquinoline-1,3-dione;hydrochloride

C16H16ClN3O4 — CID 12680929

IUPAC2-[2-(dimethylamino)ethyl]-5-nitrobenzo[de]isoquinoline-1,3-dione;hydrochloride
SMILESCN(C)CCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O.Cl
InChIInChI=1S/C16H15N3O4.ClH/c1-17(2)6-7-18-15(20)12-5-3-4-10-8-11(19(22)23)9-13(14(10)12)16(18)21;/h3-5,8-9H,6-7H2,1-2H3;1H
InChIKeyWDAQGSGEPWZYIV-UHFFFAOYSA-N
MW349.77 g/mol
LogP2.33
Rot. Bonds4

About 2-[2-(dimethylamino)ethyl]-5-nitrobenzo[de]isoquinoline-1,3-dione;hydrochloride

2-[2-(dimethylamino)ethyl]-5-nitrobenzo[de]isoquinoline-1,3-dione;hydrochloride (PubChem CID 12680929) has the molecular formula C16H16ClN3O4 and a molecular weight of 349.77 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl]-5-nitrobenzo[de]isoquinoline-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl]-5-nitrobenzo[de]isoquinoline-1,3-dione;hydrochloride
PubChem CID12680929
Molecular FormulaC16H16ClN3O4
Molecular Weight349.77 g/mol
Exact Mass349.08
IUPAC Name2-[2-(dimethylamino)ethyl]-5-nitrobenzo[de]isoquinoline-1,3-dione;hydrochloride
SMILESCN(C)CCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O.Cl
InChIInChI=1S/C16H15N3O4.ClH/c1-17(2)6-7-18-15(20)12-5-3-4-10-8-11(19(22)23)9-13(14(10)12)16(18)21;/h3-5,8-9H,6-7H2,1-2H3;1H
InChIKeyWDAQGSGEPWZYIV-UHFFFAOYSA-N
XLogP2.33
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.77
LogP ≤ 52.33
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-morpholin-4-ylethyl)-5-nitrobenzo[de]isoquinoline-1,3-dione
CID 12680935
2-[2-(2-hydroxyethoxy)ethyl]-5-nitrobenzo[de]isoquinoline-1,3-dione
CID 59769109
5-nitro-2-[6-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-2-pyridinyl]benzo[de]isoquinoline-1,3-dione
CID 100820812
5-amino-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione;2-hydroxyacetic acid
CID 10150216
5-nitro-2-phenylbenzo[de]isoquinoline-1,3-dione
CID 871569
6-[3-[3-(5,8-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]propyl]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione
CID 10416433
2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl 4-iodobenzenesulfonate
CID 100820087
4-hydroxy-N-[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-[3-[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]pentanamide
CID 143500984
15-[2-(dimethylamino)ethyl]-5-methoxy-10-[3-[methyl-[3-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]amino]propylamino]-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-8,14,16-trione;hydrochloride
CID 45263447
N-[4-[acetyl(methyl)amino]phenyl]-N-methylsulfonyl-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide
CID 3809807
N-hydroxy-3-[2-[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethoxy]propanamide
CID 178103749
2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[3-[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]acetamide
CID 58690412

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl]-5-nitrobenzo[de]isoquinoline-1,3-dione;hydrochloride?
The IUPAC name of 2-[2-(dimethylamino)ethyl]-5-nitrobenzo[de]isoquinoline-1,3-dione;hydrochloride (CID 12680929) is 2-[2-(dimethylamino)ethyl]-5-nitrobenzo[de]isoquinoline-1,3-dione;hydrochloride.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl]-5-nitrobenzo[de]isoquinoline-1,3-dione;hydrochloride?
The canonical SMILES for 2-[2-(dimethylamino)ethyl]-5-nitrobenzo[de]isoquinoline-1,3-dione;hydrochloride is CN(C)CCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O.Cl.
What is the InChIKey of 2-[2-(dimethylamino)ethyl]-5-nitrobenzo[de]isoquinoline-1,3-dione;hydrochloride?
The InChIKey is WDAQGSGEPWZYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4.ClH/c1-17(2)6-7-18-15(20)12-5-3-4-10-8-11(19(22)23)9-13(14(10)12)16(18)21;/h3-5,8-9H,6-7H2,1-2H3;1H.
What are the key properties of 2-[2-(dimethylamino)ethyl]-5-nitrobenzo[de]isoquinoline-1,3-dione;hydrochloride?
2-[2-(dimethylamino)ethyl]-5-nitrobenzo[de]isoquinoline-1,3-dione;hydrochloride has a molecular weight of 349.77 g/mol, XLogP of 2.33, 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]-5-nitrobenzo[de]isoquinoline-1,3-dione;hydrochloride is sourced from PubChem (CID 12680929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).