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

C14H9ClN4O4 — CID 169327104

IUPAC3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-chlorobenzamide
SMILESNC(=O)c1ccc(Cl)c(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c1
InChIInChI=1S/C14H9ClN4O4/c15-7-2-1-5(12(17)21)3-8(7)19-9(20)4-6-10(11(19)16)14(23)18-13(6)22/h1-4H,16H2,(H2,17,21)(H,18,22,23)
InChIKeyGYEUMJISWJMQAL-UHFFFAOYSA-N
MW332.70 g/mol
LogP0.06
Rot. Bonds2

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

3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-chlorobenzamide (PubChem CID 169327104) has the molecular formula C14H9ClN4O4 and a molecular weight of 332.70 g/mol. Its IUPAC name is 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-chlorobenzamide.

Molecular Properties

Compound Name3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-chlorobenzamide
PubChem CID169327104
Molecular FormulaC14H9ClN4O4
Molecular Weight332.70 g/mol
Exact Mass332.03
IUPAC Name3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-chlorobenzamide
SMILESNC(=O)c1ccc(Cl)c(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c1
InChIInChI=1S/C14H9ClN4O4/c15-7-2-1-5(12(17)21)3-8(7)19-9(20)4-6-10(11(19)16)14(23)18-13(6)22/h1-4H,16H2,(H2,17,21)(H,18,22,23)
InChIKeyGYEUMJISWJMQAL-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

[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-chlorophenyl]boronic acid
CID 169327645
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
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-fluorobenzoic acid
CID 169326984
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N,4-dimethylbenzamide
CID 169327712
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
4-amino-5-[2-(4-chlorobenzoyl)-4,5-dimethoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327474
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-methoxycarbonylbenzoic acid
CID 169331411
4-amino-5-(2,3-dichloro-6-fluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331295
4-amino-5-(2-chloro-4-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326693
4-amino-5-(2-chloro-3-hydroxy-4-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331296

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-chlorobenzamide?
The IUPAC name of 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-chlorobenzamide (CID 169327104) is 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-chlorobenzamide.
What is the SMILES notation for 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-chlorobenzamide?
The canonical SMILES for 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-chlorobenzamide is NC(=O)c1ccc(Cl)c(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c1.
What is the InChIKey of 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-chlorobenzamide?
The InChIKey is GYEUMJISWJMQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN4O4/c15-7-2-1-5(12(17)21)3-8(7)19-9(20)4-6-10(11(19)16)14(23)18-13(6)22/h1-4H,16H2,(H2,17,21)(H,18,22,23).
What are the key properties of 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-chlorobenzamide?
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-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 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-chlorobenzamide is sourced from PubChem (CID 169327104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).