2-(3,4-dichlorophenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione

C18H8Cl2N2O4 — CID 86279524

IUPAC2-(3,4-dichlorophenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H8Cl2N2O4/c19-13-6-4-9(8-14(13)20)21-17(23)11-3-1-2-10-15(22(25)26)7-5-12(16(10)11)18(21)24/h1-8H
InChIKeyIOGHHRLSKBJHCR-UHFFFAOYSA-N
MW387.18 g/mol
LogP4.86
Rot. Bonds2

About 2-(3,4-dichlorophenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione

2-(3,4-dichlorophenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione (PubChem CID 86279524) has the molecular formula C18H8Cl2N2O4 and a molecular weight of 387.18 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
PubChem CID86279524
Molecular FormulaC18H8Cl2N2O4
Molecular Weight387.18 g/mol
Exact Mass385.99
IUPAC Name2-(3,4-dichlorophenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H8Cl2N2O4/c19-13-6-4-9(8-14(13)20)21-17(23)11-3-1-2-10-15(22(25)26)7-5-12(16(10)11)18(21)24/h1-8H
InChIKeyIOGHHRLSKBJHCR-UHFFFAOYSA-N
XLogP4.86
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.18
LogP ≤ 54.86
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

2-(3,4,5-Trichlorophenyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
CID 52952988
N-(4-{10-nitro-2,4-dioxo-3-azatricyclo[7.3.1.0,5,13]trideca-1(13),5,7,9,11-pentaen-3-yl}phenyl)acetamide
CID 1107054
1-(2-chloro-5-nitrophenyl)-1,4-dihydrobenzo[f]quinolin-3(2H)-one
CID 15944847
2-(4-Chloro-phenyl)-benzo[de]isoquinoline-1,3-dione
CID 739534
6-nitro-2-phenyl-1H-benzo[de]isoquinoline-1,3(2H)-dione
CID 748176
6,7-dinitro-2-phenyl-1H-benzo[de]isoquinoline-1,3(2H)-dione
CID 3100163
2-(4-methylphenyl)-6,7-dinitro-1H-benzo[de]isoquinoline-1,3(2H)-dione
CID 3100164
2-(1-naphthyl)-5,8-dinitro-1H-benzo[de]isoquinoline-1,3(2H)-dione
CID 3100487
5-Nitro-2-phenylbenzo[de]isoquinoline-1,3-dione
CID 871569
6-nitro-2-[3-(trifluoromethyl)phenyl]-1H-benzo[de]isoquinoline-1,3(2H)-dione
CID 1025997
2-(2,5-dimethylphenyl)-6-nitro-1H-benzo[de]isoquinoline-1,3(2H)-dione
CID 886841
2-(3-methylphenyl)-6-nitro-1H-benzo[de]isoquinoline-1,3(2H)-dione
CID 739575

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-(3,4-dichlorophenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione (CID 86279524) is 2-(3,4-dichlorophenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-(3,4-dichlorophenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione is O=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione?
The InChIKey is IOGHHRLSKBJHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8Cl2N2O4/c19-13-6-4-9(8-14(13)20)21-17(23)11-3-1-2-10-15(22(25)26)7-5-12(16(10)11)18(21)24/h1-8H.
What are the key properties of 2-(3,4-dichlorophenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione?
2-(3,4-dichlorophenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione has a molecular weight of 387.18 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 86279524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).