methyl 1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium-5-carboxylate

C9H7N2O2+ — CID 58066007

IUPACmethyl 1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium-5-carboxylate
SMILESCOC(=O)c1cnc2c(c1)C=[C+]N2
InChIInChI=1S/C9H6N2O2/c1-13-9(12)7-4-6-2-3-10-8(6)11-5-7/h2,4-5H,1H3/p+1
InChIKeyIMNBTMMZHZANCR-UHFFFAOYSA-O
MW175.17 g/mol
LogP1.07
Rot. Bonds1

About methyl 1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium-5-carboxylate

methyl 1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium-5-carboxylate (PubChem CID 58066007) has the molecular formula C9H7N2O2+ and a molecular weight of 175.17 g/mol. Its IUPAC name is methyl 1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium-5-carboxylate.

Molecular Properties

Compound Namemethyl 1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium-5-carboxylate
PubChem CID58066007
Molecular FormulaC9H7N2O2+
Molecular Weight175.17 g/mol
Exact Mass175.05
IUPAC Namemethyl 1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium-5-carboxylate
SMILESCOC(=O)c1cnc2c(c1)C=[C+]N2
InChIInChI=1S/C9H6N2O2/c1-13-9(12)7-4-6-2-3-10-8(6)11-5-7/h2,4-5H,1H3/p+1
InChIKeyIMNBTMMZHZANCR-UHFFFAOYSA-O
XLogP1.07
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.17
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium-5-carboxylate?
The IUPAC name of methyl 1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium-5-carboxylate (CID 58066007) is methyl 1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium-5-carboxylate.
What is the SMILES notation for methyl 1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium-5-carboxylate?
The canonical SMILES for methyl 1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium-5-carboxylate is COC(=O)c1cnc2c(c1)C=[C+]N2.
What is the InChIKey of methyl 1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium-5-carboxylate?
The InChIKey is IMNBTMMZHZANCR-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H6N2O2/c1-13-9(12)7-4-6-2-3-10-8(6)11-5-7/h2,4-5H,1H3/p+1.
What are the key properties of methyl 1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium-5-carboxylate?
methyl 1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium-5-carboxylate has a molecular weight of 175.17 g/mol, XLogP of 1.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,2-dihydropyrrolo[2,3-b]pyridin-2-ylium-5-carboxylate is sourced from PubChem (CID 58066007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).