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

C14H8BrN3O5 — CID 169326848

IUPAC2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-bromobenzoic acid
SMILESNc1c2c(cc(=O)n1-c1cc(Br)ccc1C(=O)O)C(=O)NC2=O
InChIInChI=1S/C14H8BrN3O5/c15-5-1-2-6(14(22)23)8(3-5)18-9(19)4-7-10(11(18)16)13(21)17-12(7)20/h1-4H,16H2,(H,22,23)(H,17,20,21)
InChIKeyMDCYZWFZTYUOQO-UHFFFAOYSA-N
MW378.14 g/mol
LogP0.76
Rot. Bonds2

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

2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-bromobenzoic acid (PubChem CID 169326848) has the molecular formula C14H8BrN3O5 and a molecular weight of 378.14 g/mol. Its IUPAC name is 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-bromobenzoic acid.

Molecular Properties

Compound Name2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-bromobenzoic acid
PubChem CID169326848
Molecular FormulaC14H8BrN3O5
Molecular Weight378.14 g/mol
Exact Mass376.96
IUPAC Name2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-bromobenzoic acid
SMILESNc1c2c(cc(=O)n1-c1cc(Br)ccc1C(=O)O)C(=O)NC2=O
InChIInChI=1S/C14H8BrN3O5/c15-5-1-2-6(14(22)23)8(3-5)18-9(19)4-7-10(11(18)16)13(21)17-12(7)20/h1-4H,16H2,(H,22,23)(H,17,20,21)
InChIKeyMDCYZWFZTYUOQO-UHFFFAOYSA-N
XLogP0.76
TPSA131.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.14
LogP ≤ 50.76
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-nitrobenzoic acid
CID 169331249
5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-bromo-2-methylbenzoic acid
CID 169330978
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methylbenzoic acid
CID 169331643
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-methoxycarbonylbenzoic acid
CID 169331411
6-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3H-benzimidazole-5-carboxylic acid
CID 169329162
4-amino-5-[2-(benzylamino)-5-bromophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331073
5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-hydroxybenzoic acid
CID 169326792
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-fluorobenzoic acid
CID 169326984
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methoxybenzoic acid
CID 169326983
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-fluoro-4-iodobenzoic acid
CID 169330841
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-chlorobenzamide
CID 169331570
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-tert-butylbenzoic acid
CID 169329298

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-bromobenzoic acid?
The IUPAC name of 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-bromobenzoic acid (CID 169326848) is 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-bromobenzoic acid.
What is the SMILES notation for 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-bromobenzoic acid?
The canonical SMILES for 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-bromobenzoic acid is Nc1c2c(cc(=O)n1-c1cc(Br)ccc1C(=O)O)C(=O)NC2=O.
What is the InChIKey of 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-bromobenzoic acid?
The InChIKey is MDCYZWFZTYUOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrN3O5/c15-5-1-2-6(14(22)23)8(3-5)18-9(19)4-7-10(11(18)16)13(21)17-12(7)20/h1-4H,16H2,(H,22,23)(H,17,20,21).
What are the key properties of 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-bromobenzoic acid?
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-bromobenzoic acid has a molecular weight of 378.14 g/mol, XLogP of 0.76, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-bromobenzoic acid is sourced from PubChem (CID 169326848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).