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

C14H9ClN4O4 — CID 169331570

IUPAC2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-chlorobenzamide
SMILESNC(=O)c1cc(Cl)ccc1-n1c(N)c2c(cc1=O)C(=O)NC2=O
InChIInChI=1S/C14H9ClN4O4/c15-5-1-2-8(6(3-5)12(17)21)19-9(20)4-7-10(11(19)16)14(23)18-13(7)22/h1-4H,16H2,(H2,17,21)(H,18,22,23)
InChIKeySMAVUMMHFLBPPZ-UHFFFAOYSA-N
MW332.70 g/mol
LogP0.06
Rot. Bonds2

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

2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-chlorobenzamide (PubChem CID 169331570) has the molecular formula C14H9ClN4O4 and a molecular weight of 332.70 g/mol. Its IUPAC name is 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-chlorobenzamide.

Molecular Properties

Compound Name2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-chlorobenzamide
PubChem CID169331570
Molecular FormulaC14H9ClN4O4
Molecular Weight332.70 g/mol
Exact Mass332.03
IUPAC Name2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-chlorobenzamide
SMILESNC(=O)c1cc(Cl)ccc1-n1c(N)c2c(cc1=O)C(=O)NC2=O
InChIInChI=1S/C14H9ClN4O4/c15-5-1-2-8(6(3-5)12(17)21)19-9(20)4-7-10(11(19)16)14(23)18-13(7)22/h1-4H,16H2,(H2,17,21)(H,18,22,23)
InChIKeySMAVUMMHFLBPPZ-UHFFFAOYSA-N
XLogP0.06
TPSA137.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.70
LogP ≤ 50.06
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)-5-chloro-N,N-dimethylbenzamide
CID 169328368
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-chlorobenzenesulfonic acid
CID 169331573
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-chlorobenzamide
CID 169327104
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4,5-dimethoxybenzamide
CID 169330065
4-amino-5-(4-chloro-2-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327356
4-amino-5-(2,3,4-trifluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326725
4-amino-5-(2-chloro-3-hydroxy-4-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331296
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-fluorobenzoic acid
CID 169326984
4-amino-5-(5-chloro-2-morpholin-4-ylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328685
4-amino-5-[2-(2,2,2-trifluoroacetyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331034
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-6-fluoro-2-hydroxybenzoic acid
CID 169330804
4-amino-5-(2-propanoylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328184

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-chlorobenzamide?
The IUPAC name of 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-chlorobenzamide (CID 169331570) is 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-chlorobenzamide.
What is the SMILES notation for 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-chlorobenzamide?
The canonical SMILES for 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-chlorobenzamide is NC(=O)c1cc(Cl)ccc1-n1c(N)c2c(cc1=O)C(=O)NC2=O.
What is the InChIKey of 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-chlorobenzamide?
The InChIKey is SMAVUMMHFLBPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN4O4/c15-5-1-2-8(6(3-5)12(17)21)19-9(20)4-7-10(11(19)16)14(23)18-13(7)22/h1-4H,16H2,(H2,17,21)(H,18,22,23).
What are the key properties of 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-chlorobenzamide?
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-chlorobenzamide has a molecular weight of 332.70 g/mol, XLogP of 0.06, 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)-5-chlorobenzamide is sourced from PubChem (CID 169331570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).