4-amino-5-[2-(3-chlorophenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione

C19H12ClN3O4 — CID 169328481

IUPAC4-amino-5-[2-(3-chlorophenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1ccccc1Oc1cccc(Cl)c1)C(=O)NC2=O
InChIInChI=1S/C19H12ClN3O4/c20-10-4-3-5-11(8-10)27-14-7-2-1-6-13(14)23-15(24)9-12-16(17(23)21)19(26)22-18(12)25/h1-9H,21H2,(H,22,25,26)
InChIKeyITGUCRQZXHTGRP-UHFFFAOYSA-N
MW381.78 g/mol
LogP2.75
Rot. Bonds3

About 4-amino-5-[2-(3-chlorophenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione

4-amino-5-[2-(3-chlorophenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169328481) has the molecular formula C19H12ClN3O4 and a molecular weight of 381.78 g/mol. Its IUPAC name is 4-amino-5-[2-(3-chlorophenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-[2-(3-chlorophenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169328481
Molecular FormulaC19H12ClN3O4
Molecular Weight381.78 g/mol
Exact Mass381.05
IUPAC Name4-amino-5-[2-(3-chlorophenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1ccccc1Oc1cccc(Cl)c1)C(=O)NC2=O
InChIInChI=1S/C19H12ClN3O4/c20-10-4-3-5-11(8-10)27-14-7-2-1-6-13(14)23-15(24)9-12-16(17(23)21)19(26)22-18(12)25/h1-9H,21H2,(H,22,25,26)
InChIKeyITGUCRQZXHTGRP-UHFFFAOYSA-N
XLogP2.75
TPSA103.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.78
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-[2-(2-fluorophenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329599
4-amino-5-(2-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326722
4-amino-5-(4-chloro-2-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327356
4-amino-5-(2-phenylmethoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327069
4-amino-5-(2-butoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330593
4-amino-5-(2-phenylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327164
4-amino-5-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328362
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-chlorobenzenesulfonic acid
CID 169331573
4-amino-5-(2-tert-butylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326916
4-amino-5-(3-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327067
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-chlorobenzamide
CID 169331570
4-amino-5-[3-(2-phenoxyethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327808

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[2-(3-chlorophenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-[2-(3-chlorophenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169328481) is 4-amino-5-[2-(3-chlorophenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-[2-(3-chlorophenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-[2-(3-chlorophenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is Nc1c2c(cc(=O)n1-c1ccccc1Oc1cccc(Cl)c1)C(=O)NC2=O.
What is the InChIKey of 4-amino-5-[2-(3-chlorophenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is ITGUCRQZXHTGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN3O4/c20-10-4-3-5-11(8-10)27-14-7-2-1-6-13(14)23-15(24)9-12-16(17(23)21)19(26)22-18(12)25/h1-9H,21H2,(H,22,25,26).
What are the key properties of 4-amino-5-[2-(3-chlorophenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-[2-(3-chlorophenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 381.78 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[2-(3-chlorophenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169328481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).