2-(3,4-dimethoxyphenyl)-5-nitroisoindole-1,3-dione

C16H12N2O6 — CID 110168012

IUPAC2-(3,4-dimethoxyphenyl)-5-nitroisoindole-1,3-dione
SMILESCOc1ccc(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1OC
InChIInChI=1S/C16H12N2O6/c1-23-13-6-4-9(8-14(13)24-2)17-15(19)11-5-3-10(18(21)22)7-12(11)16(17)20/h3-8H,1-2H3
InChIKeyCIYHJGCFNXMHCY-UHFFFAOYSA-N
MW328.28 g/mol
LogP2.41
Rot. Bonds4

About 2-(3,4-dimethoxyphenyl)-5-nitroisoindole-1,3-dione

2-(3,4-dimethoxyphenyl)-5-nitroisoindole-1,3-dione (PubChem CID 110168012) has the molecular formula C16H12N2O6 and a molecular weight of 328.28 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-5-nitroisoindole-1,3-dione
PubChem CID110168012
Molecular FormulaC16H12N2O6
Molecular Weight328.28 g/mol
Exact Mass328.07
IUPAC Name2-(3,4-dimethoxyphenyl)-5-nitroisoindole-1,3-dione
SMILESCOc1ccc(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1OC
InChIInChI=1S/C16H12N2O6/c1-23-13-6-4-9(8-14(13)24-2)17-15(19)11-5-3-10(18(21)22)7-12(11)16(17)20/h3-8H,1-2H3
InChIKeyCIYHJGCFNXMHCY-UHFFFAOYSA-N
XLogP2.41
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methoxy-3-nitrophenyl)-5-nitroisoindole-1,3-dione
CID 4184601
5-methoxy-2-(4-nitrophenyl)isoindole-1,3-dione
CID 68976074
2-(4-ethylphenyl)-5-nitroisoindole-1,3-dione
CID 71321548
5-nitro-2-[2-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 19370940
5-nitro-2-(4-propylphenyl)isoindole-1,3-dione
CID 67045729
2-(4-nitrophenyl)-5-[2-(4-nitrophenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 3109986
5-nitro-2-[4-[4-[4-[4-(5-nitro-1,3-dioxoisoindol-2-yl)phenoxy]phenyl]sulfonylphenoxy]phenyl]isoindole-1,3-dione
CID 3108370
2-[4-(2,3-dimethylphenoxy)phenyl]-5-nitroisoindole-1,3-dione
CID 1097761
5-nitro-2-[4-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]-diphenylmethyl]phenyl]isoindole-1,3-dione
CID 17018691
2-[3-(1,3-dioxo-2-phenylisoindol-5-yl)oxyphenyl]-5-nitroisoindole-1,3-dione
CID 1132321
2-(4-amino-3-methoxyphenyl)-5-methylisoindole-1,3-dione
CID 61350557
2-[4-[4-hydroxy-3,5-di(propan-2-yl)phenyl]phenyl]-5-nitroisoindole-1,3-dione
CID 57283145

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-5-nitroisoindole-1,3-dione?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-5-nitroisoindole-1,3-dione (CID 110168012) is 2-(3,4-dimethoxyphenyl)-5-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-5-nitroisoindole-1,3-dione?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-5-nitroisoindole-1,3-dione is COc1ccc(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5-nitroisoindole-1,3-dione?
The InChIKey is CIYHJGCFNXMHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O6/c1-23-13-6-4-9(8-14(13)24-2)17-15(19)11-5-3-10(18(21)22)7-12(11)16(17)20/h3-8H,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-5-nitroisoindole-1,3-dione?
2-(3,4-dimethoxyphenyl)-5-nitroisoindole-1,3-dione has a molecular weight of 328.28 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-5-nitroisoindole-1,3-dione is sourced from PubChem (CID 110168012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).