2-(2-morpholin-4-ylethyl)-5-nitrobenzo[de]isoquinoline-1,3-dione

C18H17N3O5 — CID 12680935

IUPAC2-(2-morpholin-4-ylethyl)-5-nitrobenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1CCN1CCOCC1
InChIInChI=1S/C18H17N3O5/c22-17-14-3-1-2-12-10-13(21(24)25)11-15(16(12)14)18(23)20(17)5-4-19-6-8-26-9-7-19/h1-3,10-11H,4-9H2
InChIKeyMQBIIGAYEJQXCC-UHFFFAOYSA-N
MW355.35 g/mol
LogP1.68
Rot. Bonds4

About 2-(2-morpholin-4-ylethyl)-5-nitrobenzo[de]isoquinoline-1,3-dione

2-(2-morpholin-4-ylethyl)-5-nitrobenzo[de]isoquinoline-1,3-dione (PubChem CID 12680935) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is 2-(2-morpholin-4-ylethyl)-5-nitrobenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(2-morpholin-4-ylethyl)-5-nitrobenzo[de]isoquinoline-1,3-dione
PubChem CID12680935
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Name2-(2-morpholin-4-ylethyl)-5-nitrobenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1CCN1CCOCC1
InChIInChI=1S/C18H17N3O5/c22-17-14-3-1-2-12-10-13(21(24)25)11-15(16(12)14)18(23)20(17)5-4-19-6-8-26-9-7-19/h1-3,10-11H,4-9H2
InChIKeyMQBIIGAYEJQXCC-UHFFFAOYSA-N
XLogP1.68
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Amonafide
CID 50515
Mitonafide
CID 327044
Pinafide
CID 327045
1H-Benz(de)isoquinoline-1,3(2H)-dione, 5-amino-2-(2-(diethylamino)ethyl)-
CID 328773
5-Nitro-1H-benzo[de]isoquinoline-1,3(2H)-dione
CID 153019
5-(5-Nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl selenocyanate
CID 53321848
N-hydroxy-6-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)hexanamide
CID 122376192
6-Nitro-2-(oxolan-2-ylmethyl)benzo[de]isoquinoline-1,3-dione
CID 305322
1h-Benz(de)isoquinoline-1,3(2h)-dione, 2-(3-(dimethylamino)propyl)-6-nitro-
CID 185146
5-Nitro-2-[2-[2-[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]ethylamino]ethyl]benzo[de]isoquinoline-1,3-dione
CID 9831476
15-[2-(Dimethylamino)ethyl]-3-nitro-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione
CID 10338734
15-[2-(Dimethylamino)ethyl]-6-nitro-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione
CID 10473890

Frequently Asked Questions

What is the IUPAC name of 2-(2-morpholin-4-ylethyl)-5-nitrobenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-(2-morpholin-4-ylethyl)-5-nitrobenzo[de]isoquinoline-1,3-dione (CID 12680935) is 2-(2-morpholin-4-ylethyl)-5-nitrobenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(2-morpholin-4-ylethyl)-5-nitrobenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-(2-morpholin-4-ylethyl)-5-nitrobenzo[de]isoquinoline-1,3-dione is O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1CCN1CCOCC1.
What is the InChIKey of 2-(2-morpholin-4-ylethyl)-5-nitrobenzo[de]isoquinoline-1,3-dione?
The InChIKey is MQBIIGAYEJQXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5/c22-17-14-3-1-2-12-10-13(21(24)25)11-15(16(12)14)18(23)20(17)5-4-19-6-8-26-9-7-19/h1-3,10-11H,4-9H2.
What are the key properties of 2-(2-morpholin-4-ylethyl)-5-nitrobenzo[de]isoquinoline-1,3-dione?
2-(2-morpholin-4-ylethyl)-5-nitrobenzo[de]isoquinoline-1,3-dione has a molecular weight of 355.35 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-morpholin-4-ylethyl)-5-nitrobenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 12680935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).