3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)cyclohexane-1-carboxylic acid

C14H14N2O4 — CID 63043855

IUPAC3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(N2C(=O)c3cccnc3C2=O)C1
InChIInChI=1S/C14H14N2O4/c17-12-10-5-2-6-15-11(10)13(18)16(12)9-4-1-3-8(7-9)14(19)20/h2,5-6,8-9H,1,3-4,7H2,(H,19,20)
InChIKeyPGPSOTKPRQDLMK-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.32
Rot. Bonds2

About 3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)cyclohexane-1-carboxylic acid

3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)cyclohexane-1-carboxylic acid (PubChem CID 63043855) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)cyclohexane-1-carboxylic acid
PubChem CID63043855
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(N2C(=O)c3cccnc3C2=O)C1
InChIInChI=1S/C14H14N2O4/c17-12-10-5-2-6-15-11(10)13(18)16(12)9-4-1-3-8(7-9)14(19)20/h2,5-6,8-9H,1,3-4,7H2,(H,19,20)
InChIKeyPGPSOTKPRQDLMK-UHFFFAOYSA-N
XLogP1.32
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)cyclohexane-1-carboxylic acid (CID 63043855) is 3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)cyclohexane-1-carboxylic acid is O=C(O)C1CCCC(N2C(=O)c3cccnc3C2=O)C1.
What is the InChIKey of 3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)cyclohexane-1-carboxylic acid?
The InChIKey is PGPSOTKPRQDLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c17-12-10-5-2-6-15-11(10)13(18)16(12)9-4-1-3-8(7-9)14(19)20/h2,5-6,8-9H,1,3-4,7H2,(H,19,20).
What are the key properties of 3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)cyclohexane-1-carboxylic acid?
3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)cyclohexane-1-carboxylic acid has a molecular weight of 274.28 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63043855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).