2-(2-aminoethyl)-6-(2-aminoethylamino)-5-nitrobenzo[de]isoquinoline-1,3-dione

C16H17N5O4 — CID 44579397

IUPAC2-(2-aminoethyl)-6-(2-aminoethylamino)-5-nitrobenzo[de]isoquinoline-1,3-dione
SMILESNCCNc1c([N+](=O)[O-])cc2c3c(cccc13)C(=O)N(CCN)C2=O
InChIInChI=1S/C16H17N5O4/c17-4-6-19-14-9-2-1-3-10-13(9)11(8-12(14)21(24)25)16(23)20(7-5-18)15(10)22/h1-3,8,19H,4-7,17-18H2
InChIKeyNTBAUICMVSVDEZ-UHFFFAOYSA-N
MW343.34 g/mol
LogP0.67
Rot. Bonds6

About 2-(2-aminoethyl)-6-(2-aminoethylamino)-5-nitrobenzo[de]isoquinoline-1,3-dione

2-(2-aminoethyl)-6-(2-aminoethylamino)-5-nitrobenzo[de]isoquinoline-1,3-dione (PubChem CID 44579397) has the molecular formula C16H17N5O4 and a molecular weight of 343.34 g/mol. Its IUPAC name is 2-(2-aminoethyl)-6-(2-aminoethylamino)-5-nitrobenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(2-aminoethyl)-6-(2-aminoethylamino)-5-nitrobenzo[de]isoquinoline-1,3-dione
PubChem CID44579397
Molecular FormulaC16H17N5O4
Molecular Weight343.34 g/mol
Exact Mass343.13
IUPAC Name2-(2-aminoethyl)-6-(2-aminoethylamino)-5-nitrobenzo[de]isoquinoline-1,3-dione
SMILESNCCNc1c([N+](=O)[O-])cc2c3c(cccc13)C(=O)N(CCN)C2=O
InChIInChI=1S/C16H17N5O4/c17-4-6-19-14-9-2-1-3-10-13(9)11(8-12(14)21(24)25)16(23)20(7-5-18)15(10)22/h1-3,8,19H,4-7,17-18H2
InChIKeyNTBAUICMVSVDEZ-UHFFFAOYSA-N
XLogP0.67
TPSA144.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

6-(3-chloroanilino)-2-(3-methoxypropyl)-5-nitrobenzo[de]isoquinoline-1,3-dione
CID 9499456
6-(2-bromo-4,5-dimethylanilino)-2-ethyl-5-nitrobenzo[de]isoquinoline-1,3-dione
CID 126002765
2-hydroxy-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 819865
4-(2-butyl-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl)benzoic acid
CID 126001885
2-[2-[3-[methyl-[2-(5-nitro-1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl]amino]propylamino]ethyl]-5-nitro-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
CID 143238246
6-nitro-2-(6-oxoheptyl)benzo[de]isoquinoline-1,3-dione
CID 88592122
2-[2-[3-(2-aminoethylamino)propylamino]ethyl]-6-chlorobenzo[de]isoquinoline-1,3-dione
CID 67770619
6-[3-[3-(6-chloro-5-nitro-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 10326405
2-(2-aminoethyl)isoindole-1,3-dione;hydrochloride
CID 22063849
2-(2-hydroxyethyl)-6-(2-nitrophenoxy)benzo[de]isoquinoline-1,3-dione
CID 19577362
6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-[2-[2-[2-[6-[2-[2-[2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]ethoxy]ethoxy]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethoxy]ethoxy]ethyl]benzo[de]isoquinoline-1,3-dione
CID 86275855
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-6-(2-aminoethylamino)-5-nitrobenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-(2-aminoethyl)-6-(2-aminoethylamino)-5-nitrobenzo[de]isoquinoline-1,3-dione (CID 44579397) is 2-(2-aminoethyl)-6-(2-aminoethylamino)-5-nitrobenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(2-aminoethyl)-6-(2-aminoethylamino)-5-nitrobenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-(2-aminoethyl)-6-(2-aminoethylamino)-5-nitrobenzo[de]isoquinoline-1,3-dione is NCCNc1c([N+](=O)[O-])cc2c3c(cccc13)C(=O)N(CCN)C2=O.
What is the InChIKey of 2-(2-aminoethyl)-6-(2-aminoethylamino)-5-nitrobenzo[de]isoquinoline-1,3-dione?
The InChIKey is NTBAUICMVSVDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O4/c17-4-6-19-14-9-2-1-3-10-13(9)11(8-12(14)21(24)25)16(23)20(7-5-18)15(10)22/h1-3,8,19H,4-7,17-18H2.
What are the key properties of 2-(2-aminoethyl)-6-(2-aminoethylamino)-5-nitrobenzo[de]isoquinoline-1,3-dione?
2-(2-aminoethyl)-6-(2-aminoethylamino)-5-nitrobenzo[de]isoquinoline-1,3-dione has a molecular weight of 343.34 g/mol, XLogP of 0.67, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-6-(2-aminoethylamino)-5-nitrobenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 44579397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).