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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Related Compounds

dimethyl pyridine-3,5-dicarboxylate;hydrochloride
CID 67354449
methyl 2-(hydroxymethyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 167714378
methyl 1H-imidazo[4,5-b]pyridine-6-carboxylate
CID 71433321
methyl [1,2,5]selenadiazolo[3,4-b]pyridine-6-carboxylate
CID 166001529
methyl 2-methyl-1H-pyrrolo[3,2-b]pyridine-6-carboxylate
CID 53412446
methyl 6-(hydroxymethyl)-5-methylpyridine-3-carboxylate
CID 127263097
3-methoxy-5-methoxycarbonylpyridine-2-carboxylic acid
CID 22923874
ethane;methyl 6-chloro-5-methylpyridine-3-carboxylate
CID 170617619
dimethyl 3-(2-methylpropoxy)pyridine-2,5-dicarboxylate
CID 22923882
methyl spiro[3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4,1'-cyclopropane]-8-carboxylate
CID 142494934
methyl 2-(methylamino)pyrimidine-5-carboxylate
CID 74890609
methyl 5-propa-1,2-dienylpyridine-3-carboxylate
CID 134856022

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).