4-amino-5-(2-chloro-3-hydroxy-4-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione

C14H10ClN3O4 — CID 169331296

IUPAC4-amino-5-(2-chloro-3-hydroxy-4-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCc1ccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c(Cl)c1O
InChIInChI=1S/C14H10ClN3O4/c1-5-2-3-7(10(15)11(5)20)18-8(19)4-6-9(12(18)16)14(22)17-13(6)21/h2-4,20H,16H2,1H3,(H,17,21,22)
InChIKeyRXRBCYYDUZWZLD-UHFFFAOYSA-N
MW319.70 g/mol
LogP0.97
Rot. Bonds1

About 4-amino-5-(2-chloro-3-hydroxy-4-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione

4-amino-5-(2-chloro-3-hydroxy-4-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169331296) has the molecular formula C14H10ClN3O4 and a molecular weight of 319.70 g/mol. Its IUPAC name is 4-amino-5-(2-chloro-3-hydroxy-4-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-(2-chloro-3-hydroxy-4-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169331296
Molecular FormulaC14H10ClN3O4
Molecular Weight319.70 g/mol
Exact Mass319.04
IUPAC Name4-amino-5-(2-chloro-3-hydroxy-4-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCc1ccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c(Cl)c1O
InChIInChI=1S/C14H10ClN3O4/c1-5-2-3-7(10(15)11(5)20)18-8(19)4-6-9(12(18)16)14(22)17-13(6)21/h2-4,20H,16H2,1H3,(H,17,21,22)
InChIKeyRXRBCYYDUZWZLD-UHFFFAOYSA-N
XLogP0.97
TPSA114.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.70
LogP ≤ 50.97
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

4-amino-5-(4-hydroxy-2,3-dimethylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329010
4-amino-5-(4-bromo-3-chloro-2-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327033
[5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methylphenyl]boronic acid
CID 169330068
4-amino-5-(2-fluoro-5-hydroxy-4-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330634
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-chlorobenzamide
CID 169331570
4-amino-5-(3-chloro-5-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326967
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-chloro-N,N-dimethylbenzamide
CID 169328368
4-amino-5-(4-chloro-2-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327356
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-chlorobenzenesulfonic acid
CID 169331573
4-amino-5-[2-methyl-5-(1,2,4-triazol-4-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328100
4-amino-5-(2-chloro-6-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331307
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-6-fluoro-2-hydroxybenzoic acid
CID 169330804

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(2-chloro-3-hydroxy-4-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-(2-chloro-3-hydroxy-4-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169331296) is 4-amino-5-(2-chloro-3-hydroxy-4-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-(2-chloro-3-hydroxy-4-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-(2-chloro-3-hydroxy-4-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione is Cc1ccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c(Cl)c1O.
What is the InChIKey of 4-amino-5-(2-chloro-3-hydroxy-4-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is RXRBCYYDUZWZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O4/c1-5-2-3-7(10(15)11(5)20)18-8(19)4-6-9(12(18)16)14(22)17-13(6)21/h2-4,20H,16H2,1H3,(H,17,21,22).
What are the key properties of 4-amino-5-(2-chloro-3-hydroxy-4-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-(2-chloro-3-hydroxy-4-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 319.70 g/mol, XLogP of 0.97, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(2-chloro-3-hydroxy-4-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169331296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).