methyl 4H-pyrrolo[3,4-b]pyridine-3-carboxylate

C9H8N2O2 — CID 141161853

IUPACmethyl 4H-pyrrolo[3,4-b]pyridine-3-carboxylate
SMILESCOC(=O)C1=CN=C2C=NC=C2C1
InChIInChI=1S/C9H8N2O2/c1-13-9(12)7-2-6-3-10-5-8(6)11-4-7/h3-5H,2H2,1H3
InChIKeyPDODAIZPGTWKPZ-UHFFFAOYSA-N
MW176.17 g/mol
LogP0.86
Rot. Bonds1

About methyl 4H-pyrrolo[3,4-b]pyridine-3-carboxylate

methyl 4H-pyrrolo[3,4-b]pyridine-3-carboxylate (PubChem CID 141161853) has the molecular formula C9H8N2O2 and a molecular weight of 176.17 g/mol. Its IUPAC name is methyl 4H-pyrrolo[3,4-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4H-pyrrolo[3,4-b]pyridine-3-carboxylate
PubChem CID141161853
Molecular FormulaC9H8N2O2
Molecular Weight176.17 g/mol
Exact Mass176.06
IUPAC Namemethyl 4H-pyrrolo[3,4-b]pyridine-3-carboxylate
SMILESCOC(=O)C1=CN=C2C=NC=C2C1
InChIInChI=1S/C9H8N2O2/c1-13-9(12)7-2-6-3-10-5-8(6)11-4-7/h3-5H,2H2,1H3
InChIKeyPDODAIZPGTWKPZ-UHFFFAOYSA-N
XLogP0.86
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4H-pyrrolo[3,4-b]pyridine-3-carboxylate?
The IUPAC name of methyl 4H-pyrrolo[3,4-b]pyridine-3-carboxylate (CID 141161853) is methyl 4H-pyrrolo[3,4-b]pyridine-3-carboxylate.
What is the SMILES notation for methyl 4H-pyrrolo[3,4-b]pyridine-3-carboxylate?
The canonical SMILES for methyl 4H-pyrrolo[3,4-b]pyridine-3-carboxylate is COC(=O)C1=CN=C2C=NC=C2C1.
What is the InChIKey of methyl 4H-pyrrolo[3,4-b]pyridine-3-carboxylate?
The InChIKey is PDODAIZPGTWKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c1-13-9(12)7-2-6-3-10-5-8(6)11-4-7/h3-5H,2H2,1H3.
What are the key properties of methyl 4H-pyrrolo[3,4-b]pyridine-3-carboxylate?
methyl 4H-pyrrolo[3,4-b]pyridine-3-carboxylate has a molecular weight of 176.17 g/mol, XLogP of 0.86, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4H-pyrrolo[3,4-b]pyridine-3-carboxylate is sourced from PubChem (CID 141161853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).