methyl 5-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

C9H7BrN2O2 — CID 50989134

IUPACmethyl 5-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2cc(Br)cnc2[nH]1
InChIInChI=1S/C9H7BrN2O2/c1-14-9(13)7-3-5-2-6(10)4-11-8(5)12-7/h2-4H,1H3,(H,11,12)
InChIKeyPMCRRTVKYSKHJI-UHFFFAOYSA-N
MW255.07 g/mol
LogP2.11
Rot. Bonds1

About methyl 5-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 5-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 50989134) has the molecular formula C9H7BrN2O2 and a molecular weight of 255.07 g/mol. Its IUPAC name is methyl 5-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID50989134
Molecular FormulaC9H7BrN2O2
Molecular Weight255.07 g/mol
Exact Mass253.97
IUPAC Namemethyl 5-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2cc(Br)cnc2[nH]1
InChIInChI=1S/C9H7BrN2O2/c1-14-9(13)7-3-5-2-6(10)4-11-8(5)12-7/h2-4H,1H3,(H,11,12)
InChIKeyPMCRRTVKYSKHJI-UHFFFAOYSA-N
XLogP2.11
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.07
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 5-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (CID 50989134) is methyl 5-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1cc2cc(Br)cnc2[nH]1.
What is the InChIKey of methyl 5-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is PMCRRTVKYSKHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O2/c1-14-9(13)7-3-5-2-6(10)4-11-8(5)12-7/h2-4H,1H3,(H,11,12).
What are the key properties of methyl 5-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 5-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 255.07 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 50989134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).