4-chloro-3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzoic acid

C14H7ClN2O4 — CID 60998970

IUPAC4-chloro-3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzoic acid
SMILESO=C(O)c1ccc(Cl)c(N2C(=O)c3cccnc3C2=O)c1
InChIInChI=1S/C14H7ClN2O4/c15-9-4-3-7(14(20)21)6-10(9)17-12(18)8-2-1-5-16-11(8)13(17)19/h1-6H,(H,20,21)
InChIKeyHJQKNEHZQJXOOB-UHFFFAOYSA-N
MW302.67 g/mol
LogP2.23
Rot. Bonds2

About 4-chloro-3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzoic acid

4-chloro-3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzoic acid (PubChem CID 60998970) has the molecular formula C14H7ClN2O4 and a molecular weight of 302.67 g/mol. Its IUPAC name is 4-chloro-3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzoic acid.

Molecular Properties

Compound Name4-chloro-3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzoic acid
PubChem CID60998970
Molecular FormulaC14H7ClN2O4
Molecular Weight302.67 g/mol
Exact Mass302.01
IUPAC Name4-chloro-3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzoic acid
SMILESO=C(O)c1ccc(Cl)c(N2C(=O)c3cccnc3C2=O)c1
InChIInChI=1S/C14H7ClN2O4/c15-9-4-3-7(14(20)21)6-10(9)17-12(18)8-2-1-5-16-11(8)13(17)19/h1-6H,(H,20,21)
InChIKeyHJQKNEHZQJXOOB-UHFFFAOYSA-N
XLogP2.23
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.67
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(2-acetylphenyl)pyrrolo[3,4-b]pyridine-5,7-dione
CID 79671598
3-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-chlorobenzoic acid;ethane
CID 143425633
N-[3-chloro-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]pyridine-2-carboxamide
CID 45110764
3-chloro-4-(3-chloro-2-pyridinyl)benzoic acid
CID 68947647
2-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]isoindole-1,3-dione
CID 168517524
6-(3-benzoylphenyl)pyrrolo[3,4-b]pyridine-5,7-dione
CID 714778
5-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-fluorobenzoic acid
CID 60998976
4-chloro-3-(5,8-diacetamido-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid
CID 58882028
4-chloro-3-(2,7-dioxoazepan-1-yl)benzoic acid
CID 43446726
3-(1,3-dioxoisoindol-2-yl)-4-fluorobenzoic acid
CID 60828530
6-(2-methylphenyl)pyrrolo[3,4-b]pyridine-5,7-dione
CID 695615
4-(3-chloro-2-pyridinyl)-3-fluorobenzoic acid
CID 69201249

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzoic acid?
The IUPAC name of 4-chloro-3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzoic acid (CID 60998970) is 4-chloro-3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzoic acid.
What is the SMILES notation for 4-chloro-3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzoic acid?
The canonical SMILES for 4-chloro-3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzoic acid is O=C(O)c1ccc(Cl)c(N2C(=O)c3cccnc3C2=O)c1.
What is the InChIKey of 4-chloro-3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzoic acid?
The InChIKey is HJQKNEHZQJXOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClN2O4/c15-9-4-3-7(14(20)21)6-10(9)17-12(18)8-2-1-5-16-11(8)13(17)19/h1-6H,(H,20,21).
What are the key properties of 4-chloro-3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzoic acid?
4-chloro-3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzoic acid has a molecular weight of 302.67 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzoic acid is sourced from PubChem (CID 60998970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).