2-imino-6-methyl-1,3-dioxopyrrolo[3,4-f]isoindol-2-ium-5,7-diolate

C11H6N3O4- — CID 149261578

IUPAC2-imino-6-methyl-1,3-dioxopyrrolo[3,4-f]isoindol-2-ium-5,7-diolate
SMILES[H]N=[N+]1C(=O)c2cc3c([O-])n(C)c([O-])c3cc2C1=O
InChIInChI=1S/C11H6N3O4/c1-13-8(15)4-2-6-7(3-5(4)9(13)16)11(18)14(12)10(6)17/h2-3,12H,1H3/q-1
InChIKeyXPIIQUUOXSEGTI-UHFFFAOYSA-N
MW244.19 g/mol
LogP-0.34
Rot. Bonds

About 2-imino-6-methyl-1,3-dioxopyrrolo[3,4-f]isoindol-2-ium-5,7-diolate

2-imino-6-methyl-1,3-dioxopyrrolo[3,4-f]isoindol-2-ium-5,7-diolate (PubChem CID 149261578) has the molecular formula C11H6N3O4- and a molecular weight of 244.19 g/mol. Its IUPAC name is 2-imino-6-methyl-1,3-dioxopyrrolo[3,4-f]isoindol-2-ium-5,7-diolate.

Molecular Properties

Compound Name2-imino-6-methyl-1,3-dioxopyrrolo[3,4-f]isoindol-2-ium-5,7-diolate
PubChem CID149261578
Molecular FormulaC11H6N3O4-
Molecular Weight244.19 g/mol
Exact Mass244.04
IUPAC Name2-imino-6-methyl-1,3-dioxopyrrolo[3,4-f]isoindol-2-ium-5,7-diolate
SMILES[H]N=[N+]1C(=O)c2cc3c([O-])n(C)c([O-])c3cc2C1=O
InChIInChI=1S/C11H6N3O4/c1-13-8(15)4-2-6-7(3-5(4)9(13)16)11(18)14(12)10(6)17/h2-3,12H,1H3/q-1
InChIKeyXPIIQUUOXSEGTI-UHFFFAOYSA-N
XLogP-0.34
TPSA112.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.19
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N'-benzoyl-2-ethyl-1,3-dioxoisoindole-5-carbohydrazide
CID 973227
5,7-dihydroxy-6H-pyrrolo[3,4-f]isoindole-1,3-dione
CID 57035693
N-benzoylimino-1,3-dihydroxy-2-(3-methylbutyl)isoindole-5-carboxamide
CID 2511474
N'-acetyl-2-methyl-1,3-dioxoisoindole-5-carbohydrazide
CID 2953749
2-Heptyl-5,7-dihydroxy-6-methylpyrrolo[3,4-f]isoindole-1,3-dione
CID 91580347
5,7-Dihydroxy-2,6-dimethylpyrrolo[3,4-f]isoindole-1,3-dione
CID 137452198
CID 163954978
CID 163954978
N-benzoylimino-2-butyl-1,3-dihydroxyisoindole-5-carboxamide
CID 2667310
N-(2-cyanoacetyl)imino-1,3-dihydroxy-2-(2-methylpropyl)isoindole-5-carboxamide
CID 4576520
1,3-dihydroxy-N-(4-methylbenzoyl)imino-2-(2-methylpropyl)isoindole-5-carboxamide
CID 135401598
2-butyl-N-(cyclohexanecarbonylimino)-1,3-dihydroxyisoindole-5-carboxamide
CID 135585180
N-acetylimino-2-ethyl-1,3-dihydroxyisoindole-5-carboxamide
CID 135600651

Frequently Asked Questions

What is the IUPAC name of 2-imino-6-methyl-1,3-dioxopyrrolo[3,4-f]isoindol-2-ium-5,7-diolate?
The IUPAC name of 2-imino-6-methyl-1,3-dioxopyrrolo[3,4-f]isoindol-2-ium-5,7-diolate (CID 149261578) is 2-imino-6-methyl-1,3-dioxopyrrolo[3,4-f]isoindol-2-ium-5,7-diolate.
What is the SMILES notation for 2-imino-6-methyl-1,3-dioxopyrrolo[3,4-f]isoindol-2-ium-5,7-diolate?
The canonical SMILES for 2-imino-6-methyl-1,3-dioxopyrrolo[3,4-f]isoindol-2-ium-5,7-diolate is [H]N=[N+]1C(=O)c2cc3c([O-])n(C)c([O-])c3cc2C1=O.
What is the InChIKey of 2-imino-6-methyl-1,3-dioxopyrrolo[3,4-f]isoindol-2-ium-5,7-diolate?
The InChIKey is XPIIQUUOXSEGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6N3O4/c1-13-8(15)4-2-6-7(3-5(4)9(13)16)11(18)14(12)10(6)17/h2-3,12H,1H3/q-1.
What are the key properties of 2-imino-6-methyl-1,3-dioxopyrrolo[3,4-f]isoindol-2-ium-5,7-diolate?
2-imino-6-methyl-1,3-dioxopyrrolo[3,4-f]isoindol-2-ium-5,7-diolate has a molecular weight of 244.19 g/mol, XLogP of -0.34, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-6-methyl-1,3-dioxopyrrolo[3,4-f]isoindol-2-ium-5,7-diolate is sourced from PubChem (CID 149261578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).