[5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methylphenyl]boronic acid

C14H12BN3O5 — CID 169330068

IUPAC[5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methylphenyl]boronic acid
SMILESCc1ccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)cc1B(O)O
InChIInChI=1S/C14H12BN3O5/c1-6-2-3-7(4-9(6)15(22)23)18-10(19)5-8-11(12(18)16)14(21)17-13(8)20/h2-5,22-23H,16H2,1H3,(H,17,20,21)
InChIKeyRCXCALSSMGBKHN-UHFFFAOYSA-N
MW313.08 g/mol
LogP-1.71
Rot. Bonds2

About [5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methylphenyl]boronic acid

[5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methylphenyl]boronic acid (PubChem CID 169330068) has the molecular formula C14H12BN3O5 and a molecular weight of 313.08 g/mol. Its IUPAC name is [5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methylphenyl]boronic acid.

Molecular Properties

Compound Name[5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methylphenyl]boronic acid
PubChem CID169330068
Molecular FormulaC14H12BN3O5
Molecular Weight313.08 g/mol
Exact Mass313.09
IUPAC Name[5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methylphenyl]boronic acid
SMILESCc1ccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)cc1B(O)O
InChIInChI=1S/C14H12BN3O5/c1-6-2-3-7(4-9(6)15(22)23)18-10(19)5-8-11(12(18)16)14(21)17-13(8)20/h2-5,22-23H,16H2,1H3,(H,17,20,21)
InChIKeyRCXCALSSMGBKHN-UHFFFAOYSA-N
XLogP-1.71
TPSA134.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.08
LogP ≤ 5-1.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-amino-5-(2-chloro-3-hydroxy-4-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331296
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methoxybenzoic acid
CID 169326983
4-amino-5-(4-methyl-2-oxo-1H-quinolin-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329453
4-amino-5-(2,3-dimethylquinoxalin-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330627
5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-hydroxybenzoic acid
CID 169326792
4-amino-5-[2-methyl-5-(1,2,4-triazol-4-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328100
6-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)naphthalene-2-sulfonic acid
CID 169331497
4-amino-5-(3-chloro-5-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326967
4-amino-5-(2-methyl-1-benzofuran-5-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327876
ethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate
CID 169326707
4-amino-5-(4-bromo-3-ethylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327552
4-amino-5-(3-bromo-4-fluoro-5-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328473

Frequently Asked Questions

What is the IUPAC name of [5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methylphenyl]boronic acid?
The IUPAC name of [5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methylphenyl]boronic acid (CID 169330068) is [5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methylphenyl]boronic acid.
What is the SMILES notation for [5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methylphenyl]boronic acid?
The canonical SMILES for [5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methylphenyl]boronic acid is Cc1ccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)cc1B(O)O.
What is the InChIKey of [5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methylphenyl]boronic acid?
The InChIKey is RCXCALSSMGBKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BN3O5/c1-6-2-3-7(4-9(6)15(22)23)18-10(19)5-8-11(12(18)16)14(21)17-13(8)20/h2-5,22-23H,16H2,1H3,(H,17,20,21).
What are the key properties of [5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methylphenyl]boronic acid?
[5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methylphenyl]boronic acid has a molecular weight of 313.08 g/mol, XLogP of -1.71, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methylphenyl]boronic acid is sourced from PubChem (CID 169330068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).