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

C15H11N3O5 — CID 169327201

IUPAC2-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]acetic acid
SMILESNc1c2c(cc(=O)n1-c1cccc(CC(=O)O)c1)C(=O)NC2=O
InChIInChI=1S/C15H11N3O5/c16-13-12-9(14(22)17-15(12)23)6-10(19)18(13)8-3-1-2-7(4-8)5-11(20)21/h1-4,6H,5,16H2,(H,20,21)(H,17,22,23)
InChIKeyQESJUOJGLFVSAP-UHFFFAOYSA-N
MW313.27 g/mol
LogP-0.07
Rot. Bonds3

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

2-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]acetic acid (PubChem CID 169327201) has the molecular formula C15H11N3O5 and a molecular weight of 313.27 g/mol. Its IUPAC name is 2-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]acetic acid
PubChem CID169327201
Molecular FormulaC15H11N3O5
Molecular Weight313.27 g/mol
Exact Mass313.07
IUPAC Name2-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]acetic acid
SMILESNc1c2c(cc(=O)n1-c1cccc(CC(=O)O)c1)C(=O)NC2=O
InChIInChI=1S/C15H11N3O5/c16-13-12-9(14(22)17-15(12)23)6-10(19)18(13)8-3-1-2-7(4-8)5-11(20)21/h1-4,6H,5,16H2,(H,20,21)(H,17,22,23)
InChIKeyQESJUOJGLFVSAP-UHFFFAOYSA-N
XLogP-0.07
TPSA131.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 5-0.07
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

N-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-3-phenylpropanamide
CID 169327797
4-amino-5-[3-(4-phenylmethoxyphenyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330485
4-amino-5-[3-(2-phenoxyethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327808
4-amino-5-[3-[(2-chlorophenoxy)methyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330002
benzyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-hydroxybenzoate
CID 169330341
4-amino-5-[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330161
4-amino-5-[3-(piperidine-1-carbonyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329684
4-amino-5-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327789
butyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate
CID 169330590
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-cyclopropylbenzamide
CID 169327753
4-amino-5-[3-(trifluoromethylsulfanyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331656
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methylbenzoic acid
CID 169331643

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]acetic acid?
The IUPAC name of 2-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]acetic acid (CID 169327201) is 2-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]acetic acid.
What is the SMILES notation for 2-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]acetic acid?
The canonical SMILES for 2-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]acetic acid is Nc1c2c(cc(=O)n1-c1cccc(CC(=O)O)c1)C(=O)NC2=O.
What is the InChIKey of 2-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]acetic acid?
The InChIKey is QESJUOJGLFVSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O5/c16-13-12-9(14(22)17-15(12)23)6-10(19)18(13)8-3-1-2-7(4-8)5-11(20)21/h1-4,6H,5,16H2,(H,20,21)(H,17,22,23).
What are the key properties of 2-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]acetic acid?
2-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]acetic acid has a molecular weight of 313.27 g/mol, XLogP of -0.07, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]acetic acid is sourced from PubChem (CID 169327201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).