2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-nitrobenzo[de]isoquinoline-1,3-dione

C21H14N4O5 — CID 130471856

IUPAC2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-nitrobenzo[de]isoquinoline-1,3-dione
SMILESCn1c(=O)n(C)c2cc(N3C(=O)c4cccc5cc([N+](=O)[O-])cc(c45)C3=O)ccc21
InChIInChI=1S/C21H14N4O5/c1-22-16-7-6-12(10-17(16)23(2)21(22)28)24-19(26)14-5-3-4-11-8-13(25(29)30)9-15(18(11)14)20(24)27/h3-10H,1-2H3
InChIKeyPYLBPMAQUFESLJ-UHFFFAOYSA-N
MW402.37 g/mol
LogP2.74
Rot. Bonds2

About 2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-nitrobenzo[de]isoquinoline-1,3-dione

2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-nitrobenzo[de]isoquinoline-1,3-dione (PubChem CID 130471856) has the molecular formula C21H14N4O5 and a molecular weight of 402.37 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-nitrobenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-nitrobenzo[de]isoquinoline-1,3-dione
PubChem CID130471856
Molecular FormulaC21H14N4O5
Molecular Weight402.37 g/mol
Exact Mass402.10
IUPAC Name2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-nitrobenzo[de]isoquinoline-1,3-dione
SMILESCn1c(=O)n(C)c2cc(N3C(=O)c4cccc5cc([N+](=O)[O-])cc(c45)C3=O)ccc21
InChIInChI=1S/C21H14N4O5/c1-22-16-7-6-12(10-17(16)23(2)21(22)28)24-19(26)14-5-3-4-11-8-13(25(29)30)9-15(18(11)14)20(24)27/h3-10H,1-2H3
InChIKeyPYLBPMAQUFESLJ-UHFFFAOYSA-N
XLogP2.74
TPSA107.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 52.74
H-Bond Donors ≤ 50
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'}

Analyze 2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-nitrobenzo[de]isoquinoline-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-amino-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
CID 130471871
5-nitro-2-phenylbenzo[de]isoquinoline-1,3-dione
CID 871569
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-[2-(dimethylamino)ethyl]-5-nitrobenzo[de]isoquinoline-1,3-dione;hydrochloride
CID 12680929
2-(4-acetylphenyl)-5,8-dinitrobenzo[de]isoquinoline-1,3-dione
CID 4668019
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
6-(azepan-1-yl)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
CID 130471714
4-hydroxy-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid
CID 71234740
2-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
CID 130471765
(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 2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-nitrobenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-nitrobenzo[de]isoquinoline-1,3-dione (CID 130471856) is 2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-nitrobenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-nitrobenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-nitrobenzo[de]isoquinoline-1,3-dione is Cn1c(=O)n(C)c2cc(N3C(=O)c4cccc5cc([N+](=O)[O-])cc(c45)C3=O)ccc21.
What is the InChIKey of 2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-nitrobenzo[de]isoquinoline-1,3-dione?
The InChIKey is PYLBPMAQUFESLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O5/c1-22-16-7-6-12(10-17(16)23(2)21(22)28)24-19(26)14-5-3-4-11-8-13(25(29)30)9-15(18(11)14)20(24)27/h3-10H,1-2H3.
What are the key properties of 2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-nitrobenzo[de]isoquinoline-1,3-dione?
2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-nitrobenzo[de]isoquinoline-1,3-dione has a molecular weight of 402.37 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-nitrobenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 130471856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).