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

C26H18N2O5 — CID 17297086

IUPAC2-[3-(3,4-dimethylphenoxy)phenyl]-6-nitrobenzo[de]isoquinoline-1,3-dione
SMILESCc1ccc(Oc2cccc(N3C(=O)c4cccc5c([N+](=O)[O-])ccc(c45)C3=O)c2)cc1C
InChIInChI=1S/C26H18N2O5/c1-15-9-10-19(13-16(15)2)33-18-6-3-5-17(14-18)27-25(29)21-8-4-7-20-23(28(31)32)12-11-22(24(20)21)26(27)30/h3-14H,1-2H3
InChIKeyRQDTYCJSYXOJPZ-UHFFFAOYSA-N
MW438.44 g/mol
LogP5.96
Rot. Bonds4

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

2-[3-(3,4-dimethylphenoxy)phenyl]-6-nitrobenzo[de]isoquinoline-1,3-dione (PubChem CID 17297086) has the molecular formula C26H18N2O5 and a molecular weight of 438.44 g/mol. Its IUPAC name is 2-[3-(3,4-dimethylphenoxy)phenyl]-6-nitrobenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[3-(3,4-dimethylphenoxy)phenyl]-6-nitrobenzo[de]isoquinoline-1,3-dione
PubChem CID17297086
Molecular FormulaC26H18N2O5
Molecular Weight438.44 g/mol
Exact Mass438.12
IUPAC Name2-[3-(3,4-dimethylphenoxy)phenyl]-6-nitrobenzo[de]isoquinoline-1,3-dione
SMILESCc1ccc(Oc2cccc(N3C(=O)c4cccc5c([N+](=O)[O-])ccc(c45)C3=O)c2)cc1C
InChIInChI=1S/C26H18N2O5/c1-15-9-10-19(13-16(15)2)33-18-6-3-5-17(14-18)27-25(29)21-8-4-7-20-23(28(31)32)12-11-22(24(20)21)26(27)30/h3-14H,1-2H3
InChIKeyRQDTYCJSYXOJPZ-UHFFFAOYSA-N
XLogP5.96
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.44
LogP ≤ 55.96
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

2-[4-(3,4-dimethylphenoxy)phenyl]-4-nitroisoindole-1,3-dione
CID 4597058
2-(3,4-dichlorophenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 86279524
2-(4-aminophenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 2396436
2-(4-acetylphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 1078660
2-methoxy-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 59172799
2-hydroxy-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 819865
6-nitro-1-phenylbenzo[cd]indol-2-one
CID 2841208
2-(5-methyl-1,3,4-thiadiazol-2-yl)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 548037
2-[3-(6-methyl-4-oxo-3,1-benzoxazin-2-yl)phenyl]-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 1330993
3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-nitrophenyl)benzamide
CID 132829061
2-(2-hydroxyphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 898212
2-[3-(1,3-dioxo-2-phenylisoindol-5-yl)oxyphenyl]-5-nitroisoindole-1,3-dione
CID 1132321

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dimethylphenoxy)phenyl]-6-nitrobenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[3-(3,4-dimethylphenoxy)phenyl]-6-nitrobenzo[de]isoquinoline-1,3-dione (CID 17297086) is 2-[3-(3,4-dimethylphenoxy)phenyl]-6-nitrobenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[3-(3,4-dimethylphenoxy)phenyl]-6-nitrobenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[3-(3,4-dimethylphenoxy)phenyl]-6-nitrobenzo[de]isoquinoline-1,3-dione is Cc1ccc(Oc2cccc(N3C(=O)c4cccc5c([N+](=O)[O-])ccc(c45)C3=O)c2)cc1C.
What is the InChIKey of 2-[3-(3,4-dimethylphenoxy)phenyl]-6-nitrobenzo[de]isoquinoline-1,3-dione?
The InChIKey is RQDTYCJSYXOJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2O5/c1-15-9-10-19(13-16(15)2)33-18-6-3-5-17(14-18)27-25(29)21-8-4-7-20-23(28(31)32)12-11-22(24(20)21)26(27)30/h3-14H,1-2H3.
What are the key properties of 2-[3-(3,4-dimethylphenoxy)phenyl]-6-nitrobenzo[de]isoquinoline-1,3-dione?
2-[3-(3,4-dimethylphenoxy)phenyl]-6-nitrobenzo[de]isoquinoline-1,3-dione has a molecular weight of 438.44 g/mol, XLogP of 5.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dimethylphenoxy)phenyl]-6-nitrobenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 17297086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).