5-hydroxy-2-(2-methylpropyl)pyrrolo[3,4-c]pyridin-5-ium-1,3-dione

C11H13N2O3+ — CID 71199693

IUPAC5-hydroxy-2-(2-methylpropyl)pyrrolo[3,4-c]pyridin-5-ium-1,3-dione
SMILESCC(C)CN1C(=O)c2cc[n+](O)cc2C1=O
InChIInChI=1S/C11H13N2O3/c1-7(2)5-13-10(14)8-3-4-12(16)6-9(8)11(13)15/h3-4,6-7,16H,5H2,1-2H3/q+1
InChIKeyAWZHBQVPKBDTOP-UHFFFAOYSA-N
MW221.24 g/mol
LogP0.46
Rot. Bonds2

About 5-hydroxy-2-(2-methylpropyl)pyrrolo[3,4-c]pyridin-5-ium-1,3-dione

5-hydroxy-2-(2-methylpropyl)pyrrolo[3,4-c]pyridin-5-ium-1,3-dione (PubChem CID 71199693) has the molecular formula C11H13N2O3+ and a molecular weight of 221.24 g/mol. Its IUPAC name is 5-hydroxy-2-(2-methylpropyl)pyrrolo[3,4-c]pyridin-5-ium-1,3-dione.

Molecular Properties

Compound Name5-hydroxy-2-(2-methylpropyl)pyrrolo[3,4-c]pyridin-5-ium-1,3-dione
PubChem CID71199693
Molecular FormulaC11H13N2O3+
Molecular Weight221.24 g/mol
Exact Mass221.09
IUPAC Name5-hydroxy-2-(2-methylpropyl)pyrrolo[3,4-c]pyridin-5-ium-1,3-dione
SMILESCC(C)CN1C(=O)c2cc[n+](O)cc2C1=O
InChIInChI=1S/C11H13N2O3/c1-7(2)5-13-10(14)8-3-4-12(16)6-9(8)11(13)15/h3-4,6-7,16H,5H2,1-2H3/q+1
InChIKeyAWZHBQVPKBDTOP-UHFFFAOYSA-N
XLogP0.46
TPSA61.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.24
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

methane;methyl acetate;2-(2-methylpropyl)isoindole-1,3-dione
CID 159386975
5-hexyl-2-(2-methylpropyl)isoindole-1,3-dione
CID 91233618
2-[(1,3-dioxoisoindol-2-yl)methyl]-3-methylbutanoic acid
CID 65222152
2-(2-phenylpropyl)isoindole-1,3-dione
CID 10869184
N-tert-butyl-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide
CID 9320739
2-[[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]-(2-methylpropyl)amino]acetic acid
CID 119193158
[(2R)-1-(1,3-dioxoisoindol-2-yl)pentan-2-yl]carbamic acid
CID 150921209
ethyl (2S,3R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxybutanoate
CID 11779023
benzyl-[(2R)-1-(1,3-dioxoisoindol-2-yl)propan-2-yl]carbamic acid
CID 175156671
5-(4-acetylpiperazine-1-carbonyl)-2-(2-methylpropyl)isoindole-1,3-dione
CID 39349762
3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylpentanoic acid
CID 71583338
5-(4-aminophenoxy)-2-(2-methylpropyl)isoindole-1,3-dione
CID 8545276

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-(2-methylpropyl)pyrrolo[3,4-c]pyridin-5-ium-1,3-dione?
The IUPAC name of 5-hydroxy-2-(2-methylpropyl)pyrrolo[3,4-c]pyridin-5-ium-1,3-dione (CID 71199693) is 5-hydroxy-2-(2-methylpropyl)pyrrolo[3,4-c]pyridin-5-ium-1,3-dione.
What is the SMILES notation for 5-hydroxy-2-(2-methylpropyl)pyrrolo[3,4-c]pyridin-5-ium-1,3-dione?
The canonical SMILES for 5-hydroxy-2-(2-methylpropyl)pyrrolo[3,4-c]pyridin-5-ium-1,3-dione is CC(C)CN1C(=O)c2cc[n+](O)cc2C1=O.
What is the InChIKey of 5-hydroxy-2-(2-methylpropyl)pyrrolo[3,4-c]pyridin-5-ium-1,3-dione?
The InChIKey is AWZHBQVPKBDTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N2O3/c1-7(2)5-13-10(14)8-3-4-12(16)6-9(8)11(13)15/h3-4,6-7,16H,5H2,1-2H3/q+1.
What are the key properties of 5-hydroxy-2-(2-methylpropyl)pyrrolo[3,4-c]pyridin-5-ium-1,3-dione?
5-hydroxy-2-(2-methylpropyl)pyrrolo[3,4-c]pyridin-5-ium-1,3-dione has a molecular weight of 221.24 g/mol, XLogP of 0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-(2-methylpropyl)pyrrolo[3,4-c]pyridin-5-ium-1,3-dione is sourced from PubChem (CID 71199693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).