methane;2-methylbenzo[de]isoquinoline-1,3-dione;2-methyl-4-nitroisoindole-1,3-dione;2-methylpyrrolo[3,4-c]pyridine-1,3-dione

C31H25N5O8 — CID 159118149

IUPACmethane;2-methylbenzo[de]isoquinoline-1,3-dione;2-methyl-4-nitroisoindole-1,3-dione;2-methylpyrrolo[3,4-c]pyridine-1,3-dione
SMILESC.CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O.CN1C(=O)c2cccc3cccc(c23)C1=O.CN1C(=O)c2ccncc2C1=O
InChIInChI=1S/C13H9NO2.C9H6N2O4.C8H6N2O2.CH4/c1-14-12(15)9-6-2-4-8-5-3-7-10(11(8)9)13(14)16;1-10-8(12)5-3-2-4-6(11(14)15)7(5)9(10)13;1-10-7(11)5-2-3-9-4-6(5)8(10)12;/h2-7H,1H3;2-4H,1H3;2-4H,1H3;1H4
InChIKeyKFIOXPOJFJORJY-UHFFFAOYSA-N
MW595.57 g/mol
LogP3.83
Rot. Bonds1

About methane;2-methylbenzo[de]isoquinoline-1,3-dione;2-methyl-4-nitroisoindole-1,3-dione;2-methylpyrrolo[3,4-c]pyridine-1,3-dione

methane;2-methylbenzo[de]isoquinoline-1,3-dione;2-methyl-4-nitroisoindole-1,3-dione;2-methylpyrrolo[3,4-c]pyridine-1,3-dione (PubChem CID 159118149) has the molecular formula C31H25N5O8 and a molecular weight of 595.57 g/mol. Its IUPAC name is methane;2-methylbenzo[de]isoquinoline-1,3-dione;2-methyl-4-nitroisoindole-1,3-dione;2-methylpyrrolo[3,4-c]pyridine-1,3-dione.

Molecular Properties

Compound Namemethane;2-methylbenzo[de]isoquinoline-1,3-dione;2-methyl-4-nitroisoindole-1,3-dione;2-methylpyrrolo[3,4-c]pyridine-1,3-dione
PubChem CID159118149
Molecular FormulaC31H25N5O8
Molecular Weight595.57 g/mol
Exact Mass595.17
IUPAC Namemethane;2-methylbenzo[de]isoquinoline-1,3-dione;2-methyl-4-nitroisoindole-1,3-dione;2-methylpyrrolo[3,4-c]pyridine-1,3-dione
SMILESC.CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O.CN1C(=O)c2cccc3cccc(c23)C1=O.CN1C(=O)c2ccncc2C1=O
InChIInChI=1S/C13H9NO2.C9H6N2O4.C8H6N2O2.CH4/c1-14-12(15)9-6-2-4-8-5-3-7-10(11(8)9)13(14)16;1-10-8(12)5-3-2-4-6(11(14)15)7(5)9(10)13;1-10-7(11)5-2-3-9-4-6(5)8(10)12;/h2-7H,1H3;2-4H,1H3;2-4H,1H3;1H4
InChIKeyKFIOXPOJFJORJY-UHFFFAOYSA-N
XLogP3.83
TPSA168.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.57
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 methane;2-methylbenzo[de]isoquinoline-1,3-dione;2-methyl-4-nitroisoindole-1,3-dione;2-methylpyrrolo[3,4-c]pyridine-1,3-dione with MolForge

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Related Compounds

4-nitro-2-(2-pyridin-4-ylethyl)isoindole-1,3-dione
CID 25408450
ethane;methanol;2-methylbenzo[de]isoquinoline-1,3-dione
CID 91221858
11-nitrobenzo[a]phenalen-7-one
CID 11821842
4-nitro-2-(pyridin-3-ylmethyl)isoindole-1,3-dione
CID 11000528
2-methyl-1,3-dihydroisoindol-4-amine;2-methyl-4-nitroisoindole-1,3-dione
CID 159936134
2-tert-butyl-4-nitroisoindole-1,3-dione
CID 5220044
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
3-methyl-4-(2-nitrophenyl)pyridine
CID 603571
N,N-dimethylpropan-1-amine;2-methylbenzo[de]isoquinoline-1,3-dione
CID 160559905
3-nitroacenaphthylene-1,2-dione
CID 71120165
2-(2,3-dimethylbut-2-enyl)-4-nitroisoindole-1,3-dione
CID 122210343
2-methyl-4-[2-(2-methyl-1,3-dioxoisoindol-4-yl)ethynyl]isoindole-1,3-dione
CID 90008525

Frequently Asked Questions

What is the IUPAC name of methane;2-methylbenzo[de]isoquinoline-1,3-dione;2-methyl-4-nitroisoindole-1,3-dione;2-methylpyrrolo[3,4-c]pyridine-1,3-dione?
The IUPAC name of methane;2-methylbenzo[de]isoquinoline-1,3-dione;2-methyl-4-nitroisoindole-1,3-dione;2-methylpyrrolo[3,4-c]pyridine-1,3-dione (CID 159118149) is methane;2-methylbenzo[de]isoquinoline-1,3-dione;2-methyl-4-nitroisoindole-1,3-dione;2-methylpyrrolo[3,4-c]pyridine-1,3-dione.
What is the SMILES notation for methane;2-methylbenzo[de]isoquinoline-1,3-dione;2-methyl-4-nitroisoindole-1,3-dione;2-methylpyrrolo[3,4-c]pyridine-1,3-dione?
The canonical SMILES for methane;2-methylbenzo[de]isoquinoline-1,3-dione;2-methyl-4-nitroisoindole-1,3-dione;2-methylpyrrolo[3,4-c]pyridine-1,3-dione is C.CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O.CN1C(=O)c2cccc3cccc(c23)C1=O.CN1C(=O)c2ccncc2C1=O.
What is the InChIKey of methane;2-methylbenzo[de]isoquinoline-1,3-dione;2-methyl-4-nitroisoindole-1,3-dione;2-methylpyrrolo[3,4-c]pyridine-1,3-dione?
The InChIKey is KFIOXPOJFJORJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO2.C9H6N2O4.C8H6N2O2.CH4/c1-14-12(15)9-6-2-4-8-5-3-7-10(11(8)9)13(14)16;1-10-8(12)5-3-2-4-6(11(14)15)7(5)9(10)13;1-10-7(11)5-2-3-9-4-6(5)8(10)12;/h2-7H,1H3;2-4H,1H3;2-4H,1H3;1H4.
What are the key properties of methane;2-methylbenzo[de]isoquinoline-1,3-dione;2-methyl-4-nitroisoindole-1,3-dione;2-methylpyrrolo[3,4-c]pyridine-1,3-dione?
methane;2-methylbenzo[de]isoquinoline-1,3-dione;2-methyl-4-nitroisoindole-1,3-dione;2-methylpyrrolo[3,4-c]pyridine-1,3-dione has a molecular weight of 595.57 g/mol, XLogP of 3.83, 1 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2-methylbenzo[de]isoquinoline-1,3-dione;2-methyl-4-nitroisoindole-1,3-dione;2-methylpyrrolo[3,4-c]pyridine-1,3-dione is sourced from PubChem (CID 159118149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).