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

C15H10BrN3O5 — CID 169330978

IUPAC5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-bromo-2-methylbenzoic acid
SMILESCc1cc(Br)c(-n2c(N)c3c(cc2=O)C(=O)NC3=O)cc1C(=O)O
InChIInChI=1S/C15H10BrN3O5/c1-5-2-8(16)9(3-6(5)15(23)24)19-10(20)4-7-11(12(19)17)14(22)18-13(7)21/h2-4H,17H2,1H3,(H,23,24)(H,18,21,22)
InChIKeyXMHOPOGILUDWOY-UHFFFAOYSA-N
MW392.17 g/mol
LogP1.07
Rot. Bonds2

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

5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-bromo-2-methylbenzoic acid (PubChem CID 169330978) has the molecular formula C15H10BrN3O5 and a molecular weight of 392.17 g/mol. Its IUPAC name is 5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-bromo-2-methylbenzoic acid.

Molecular Properties

Compound Name5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-bromo-2-methylbenzoic acid
PubChem CID169330978
Molecular FormulaC15H10BrN3O5
Molecular Weight392.17 g/mol
Exact Mass390.98
IUPAC Name5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-bromo-2-methylbenzoic acid
SMILESCc1cc(Br)c(-n2c(N)c3c(cc2=O)C(=O)NC3=O)cc1C(=O)O
InChIInChI=1S/C15H10BrN3O5/c1-5-2-8(16)9(3-6(5)15(23)24)19-10(20)4-7-11(12(19)17)14(22)18-13(7)21/h2-4H,17H2,1H3,(H,23,24)(H,18,21,22)
InChIKeyXMHOPOGILUDWOY-UHFFFAOYSA-N
XLogP1.07
TPSA131.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.17
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-bromobenzoic acid
CID 169326848
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methylbenzoic acid
CID 169331643
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dimethylbenzoic acid
CID 169327191
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluoro-5-hydroxybenzoic acid
CID 169328300
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-tert-butylbenzoic acid
CID 169329298
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-methoxycarbonylbenzoic acid
CID 169331411
4-amino-5-(4-bromo-3-chloro-2-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327033
4-amino-5-(4-bromo-3-fluoro-2-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327535
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-fluorobenzoic acid
CID 169326984
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-nitrobenzoic acid
CID 169331249
[5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methylphenyl]boronic acid
CID 169330068
6-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3H-benzimidazole-5-carboxylic acid
CID 169329162

Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-bromo-2-methylbenzoic acid?
The IUPAC name of 5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-bromo-2-methylbenzoic acid (CID 169330978) is 5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-bromo-2-methylbenzoic acid.
What is the SMILES notation for 5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-bromo-2-methylbenzoic acid?
The canonical SMILES for 5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-bromo-2-methylbenzoic acid is Cc1cc(Br)c(-n2c(N)c3c(cc2=O)C(=O)NC3=O)cc1C(=O)O.
What is the InChIKey of 5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-bromo-2-methylbenzoic acid?
The InChIKey is XMHOPOGILUDWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrN3O5/c1-5-2-8(16)9(3-6(5)15(23)24)19-10(20)4-7-11(12(19)17)14(22)18-13(7)21/h2-4H,17H2,1H3,(H,23,24)(H,18,21,22).
What are the key properties of 5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-bromo-2-methylbenzoic acid?
5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-bromo-2-methylbenzoic acid has a molecular weight of 392.17 g/mol, XLogP of 1.07, 2 rotatable bonds, 3 hydrogen bond donors, and 6 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)-4-bromo-2-methylbenzoic acid is sourced from PubChem (CID 169330978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).