methyl 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dibromobenzoate

C15H9Br2N3O5 — CID 169331225

IUPACmethyl 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dibromobenzoate
SMILESCOC(=O)c1cc(Br)cc(Br)c1-n1c(N)c2c(cc1=O)C(=O)NC2=O
InChIInChI=1S/C15H9Br2N3O5/c1-25-15(24)7-2-5(16)3-8(17)11(7)20-9(21)4-6-10(12(20)18)14(23)19-13(6)22/h2-4H,18H2,1H3,(H,19,22,23)
InChIKeyAOBPVFVHPOBJJF-UHFFFAOYSA-N
MW471.06 g/mol
LogP1.61
Rot. Bonds2

About methyl 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dibromobenzoate

methyl 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dibromobenzoate (PubChem CID 169331225) has the molecular formula C15H9Br2N3O5 and a molecular weight of 471.06 g/mol. Its IUPAC name is methyl 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dibromobenzoate.

Molecular Properties

Compound Namemethyl 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dibromobenzoate
PubChem CID169331225
Molecular FormulaC15H9Br2N3O5
Molecular Weight471.06 g/mol
Exact Mass468.89
IUPAC Namemethyl 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dibromobenzoate
SMILESCOC(=O)c1cc(Br)cc(Br)c1-n1c(N)c2c(cc1=O)C(=O)NC2=O
InChIInChI=1S/C15H9Br2N3O5/c1-25-15(24)7-2-5(16)3-8(17)11(7)20-9(21)4-6-10(12(20)18)14(23)19-13(6)22/h2-4H,18H2,1H3,(H,19,22,23)
InChIKeyAOBPVFVHPOBJJF-UHFFFAOYSA-N
XLogP1.61
TPSA120.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.06
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-iodobenzoate
CID 169331321
4-amino-5-(4-bromo-2,6-diethylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327103
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-methoxycarbonylbenzoic acid
CID 169331411
4-amino-5-(4,6-dibromo-2,3-dichlorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327157
methyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-ethylsulfonyl-2-methoxybenzoate
CID 169331357
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dibromo-6-fluorobenzonitrile
CID 169327158
4-amino-5-(6-bromo-2,3-dimethyl-4-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330079
5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-bromo-2-methylbenzoic acid
CID 169330978
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-bromo-5-nitrobenzamide
CID 169328237
methyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-6-fluoro-2-methylbenzoate
CID 169330767
4-amino-5-(2,3,4,5,6-pentafluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326934
5-(2-acetyl-6-fluorophenyl)-4-aminopyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331316

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dibromobenzoate?
The IUPAC name of methyl 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dibromobenzoate (CID 169331225) is methyl 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dibromobenzoate.
What is the SMILES notation for methyl 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dibromobenzoate?
The canonical SMILES for methyl 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dibromobenzoate is COC(=O)c1cc(Br)cc(Br)c1-n1c(N)c2c(cc1=O)C(=O)NC2=O.
What is the InChIKey of methyl 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dibromobenzoate?
The InChIKey is AOBPVFVHPOBJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Br2N3O5/c1-25-15(24)7-2-5(16)3-8(17)11(7)20-9(21)4-6-10(12(20)18)14(23)19-13(6)22/h2-4H,18H2,1H3,(H,19,22,23).
What are the key properties of methyl 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dibromobenzoate?
methyl 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dibromobenzoate has a molecular weight of 471.06 g/mol, XLogP of 1.61, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dibromobenzoate is sourced from PubChem (CID 169331225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).