methyl 1-iodopyrrolo[2,3-b]pyridine-5-carboxylate

C9H7IN2O2 — CID 141347109

IUPACmethyl 1-iodopyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCOC(=O)c1cnc2c(ccn2I)c1
InChIInChI=1S/C9H7IN2O2/c1-14-9(13)7-4-6-2-3-12(10)8(6)11-5-7/h2-5H,1H3
InChIKeyNVYKSPMJUCTYEK-UHFFFAOYSA-N
MW302.07 g/mol
LogP2.02
Rot. Bonds1

About methyl 1-iodopyrrolo[2,3-b]pyridine-5-carboxylate

methyl 1-iodopyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 141347109) has the molecular formula C9H7IN2O2 and a molecular weight of 302.07 g/mol. Its IUPAC name is methyl 1-iodopyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-iodopyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID141347109
Molecular FormulaC9H7IN2O2
Molecular Weight302.07 g/mol
Exact Mass301.96
IUPAC Namemethyl 1-iodopyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCOC(=O)c1cnc2c(ccn2I)c1
InChIInChI=1S/C9H7IN2O2/c1-14-9(13)7-4-6-2-3-12(10)8(6)11-5-7/h2-5H,1H3
InChIKeyNVYKSPMJUCTYEK-UHFFFAOYSA-N
XLogP2.02
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.07
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-iodopyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of methyl 1-iodopyrrolo[2,3-b]pyridine-5-carboxylate (CID 141347109) is methyl 1-iodopyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for methyl 1-iodopyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for methyl 1-iodopyrrolo[2,3-b]pyridine-5-carboxylate is COC(=O)c1cnc2c(ccn2I)c1.
What is the InChIKey of methyl 1-iodopyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is NVYKSPMJUCTYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7IN2O2/c1-14-9(13)7-4-6-2-3-12(10)8(6)11-5-7/h2-5H,1H3.
What are the key properties of methyl 1-iodopyrrolo[2,3-b]pyridine-5-carboxylate?
methyl 1-iodopyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 302.07 g/mol, XLogP of 2.02, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-iodopyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 141347109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).