5-nitro-2-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione

C17H9N3O4 — CID 762418

IUPAC5-nitro-2-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1c1ccccn1
InChIInChI=1S/C17H9N3O4/c21-16-12-5-3-4-10-8-11(20(23)24)9-13(15(10)12)17(22)19(16)14-6-1-2-7-18-14/h1-9H
InChIKeyWBOWQDPJZLAQPU-UHFFFAOYSA-N
MW319.28 g/mol
LogP2.94
Rot. Bonds2

About 5-nitro-2-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione

5-nitro-2-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione (PubChem CID 762418) has the molecular formula C17H9N3O4 and a molecular weight of 319.28 g/mol. Its IUPAC name is 5-nitro-2-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name5-nitro-2-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione
PubChem CID762418
Molecular FormulaC17H9N3O4
Molecular Weight319.28 g/mol
Exact Mass319.06
IUPAC Name5-nitro-2-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1c1ccccn1
InChIInChI=1S/C17H9N3O4/c21-16-12-5-3-4-10-8-11(20(23)24)9-13(15(10)12)17(22)19(16)14-6-1-2-7-18-14/h1-9H
InChIKeyWBOWQDPJZLAQPU-UHFFFAOYSA-N
XLogP2.94
TPSA93.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 52.94
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

5-nitro-2-[6-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-2-pyridinyl]benzo[de]isoquinoline-1,3-dione
CID 100820812
5-nitro-2-phenylbenzo[de]isoquinoline-1,3-dione
CID 871569
2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-nitrobenzo[de]isoquinoline-1,3-dione
CID 130471856
2-[(2R)-1-[2-[[(2R)-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]amino]ethylamino]propan-2-yl]-5-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione
CID 54129958
4-hydroxy-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid
CID 71234740
5-(4-nitrophenoxy)-2-pyridin-2-ylisoindole-1,3-dione
CID 1117013
15-nitro-2-pyridin-2-yl-2-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene
CID 142726084
2-[2-(dimethylamino)ethyl]-5-nitrobenzo[de]isoquinoline-1,3-dione;hydrochloride
CID 12680929
2-[(2-ethoxynaphthalen-1-yl)methylideneamino]-5-nitrobenzo[de]isoquinoline-1,3-dione
CID 23735286
7,18-dipyridin-2-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 139067375
2-[2-(2-hydroxyethoxy)ethyl]-5-nitrobenzo[de]isoquinoline-1,3-dione
CID 59769109
(2S)-3,3-dimethyl-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid
CID 139247299

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 5-nitro-2-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione (CID 762418) is 5-nitro-2-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 5-nitro-2-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 5-nitro-2-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione is O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1c1ccccn1.
What is the InChIKey of 5-nitro-2-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione?
The InChIKey is WBOWQDPJZLAQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9N3O4/c21-16-12-5-3-4-10-8-11(20(23)24)9-13(15(10)12)17(22)19(16)14-6-1-2-7-18-14/h1-9H.
What are the key properties of 5-nitro-2-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione?
5-nitro-2-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione has a molecular weight of 319.28 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 762418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).