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

C18H10N2O4 — CID 871569

IUPAC5-nitro-2-phenylbenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1c1ccccc1
InChIInChI=1S/C18H10N2O4/c21-17-14-8-4-5-11-9-13(20(23)24)10-15(16(11)14)18(22)19(17)12-6-2-1-3-7-12/h1-10H
InChIKeyYPHKEMZEYMQDDR-UHFFFAOYSA-N
MW318.29 g/mol
LogP3.55
Rot. Bonds2

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

5-nitro-2-phenylbenzo[de]isoquinoline-1,3-dione (PubChem CID 871569) has the molecular formula C18H10N2O4 and a molecular weight of 318.29 g/mol. Its IUPAC name is 5-nitro-2-phenylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name5-nitro-2-phenylbenzo[de]isoquinoline-1,3-dione
PubChem CID871569
Molecular FormulaC18H10N2O4
Molecular Weight318.29 g/mol
Exact Mass318.06
IUPAC Name5-nitro-2-phenylbenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1c1ccccc1
InChIInChI=1S/C18H10N2O4/c21-17-14-8-4-5-11-9-13(20(23)24)10-15(16(11)14)18(22)19(17)12-6-2-1-3-7-12/h1-10H
InChIKeyYPHKEMZEYMQDDR-UHFFFAOYSA-N
XLogP3.55
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione
CID 762418
2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-nitrobenzo[de]isoquinoline-1,3-dione
CID 130471856
4-hydroxy-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid
CID 71234740
2-(4-acetylphenyl)-5,8-dinitrobenzo[de]isoquinoline-1,3-dione
CID 4668019
(2S)-3,3-dimethyl-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid
CID 139247299
2-[2-(dimethylamino)ethyl]-5-nitrobenzo[de]isoquinoline-1,3-dione;hydrochloride
CID 12680929
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
2-[3-(1,3-dioxo-2-phenylisoindol-5-yl)oxyphenyl]-5-nitroisoindole-1,3-dione
CID 1132321
2-(1,3-benzodioxol-5-ylmethylideneamino)-5-nitrobenzo[de]isoquinoline-1,3-dione
CID 5162308
(2,3,4,5,6-pentafluorophenyl) 2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)acetate
CID 58979922

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-phenylbenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 5-nitro-2-phenylbenzo[de]isoquinoline-1,3-dione (CID 871569) is 5-nitro-2-phenylbenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 5-nitro-2-phenylbenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 5-nitro-2-phenylbenzo[de]isoquinoline-1,3-dione is O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1c1ccccc1.
What is the InChIKey of 5-nitro-2-phenylbenzo[de]isoquinoline-1,3-dione?
The InChIKey is YPHKEMZEYMQDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10N2O4/c21-17-14-8-4-5-11-9-13(20(23)24)10-15(16(11)14)18(22)19(17)12-6-2-1-3-7-12/h1-10H.
What are the key properties of 5-nitro-2-phenylbenzo[de]isoquinoline-1,3-dione?
5-nitro-2-phenylbenzo[de]isoquinoline-1,3-dione has a molecular weight of 318.29 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-phenylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 871569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).