methyl 6-bromo-3-(2-hydroxypropyl)imidazo[1,5-a]pyridine-1-carboxylate

C12H13BrN2O3 — CID 117253419

IUPACmethyl 6-bromo-3-(2-hydroxypropyl)imidazo[1,5-a]pyridine-1-carboxylate
SMILESCOC(=O)c1nc(CC(C)O)n2cc(Br)ccc12
InChIInChI=1S/C12H13BrN2O3/c1-7(16)5-10-14-11(12(17)18-2)9-4-3-8(13)6-15(9)10/h3-4,6-7,16H,5H2,1-2H3
InChIKeyDCSSDGUMVBWBTI-UHFFFAOYSA-N
MW313.15 g/mol
LogP1.81
Rot. Bonds3

About methyl 6-bromo-3-(2-hydroxypropyl)imidazo[1,5-a]pyridine-1-carboxylate

methyl 6-bromo-3-(2-hydroxypropyl)imidazo[1,5-a]pyridine-1-carboxylate (PubChem CID 117253419) has the molecular formula C12H13BrN2O3 and a molecular weight of 313.15 g/mol. Its IUPAC name is methyl 6-bromo-3-(2-hydroxypropyl)imidazo[1,5-a]pyridine-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-3-(2-hydroxypropyl)imidazo[1,5-a]pyridine-1-carboxylate
PubChem CID117253419
Molecular FormulaC12H13BrN2O3
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC Namemethyl 6-bromo-3-(2-hydroxypropyl)imidazo[1,5-a]pyridine-1-carboxylate
SMILESCOC(=O)c1nc(CC(C)O)n2cc(Br)ccc12
InChIInChI=1S/C12H13BrN2O3/c1-7(16)5-10-14-11(12(17)18-2)9-4-3-8(13)6-15(9)10/h3-4,6-7,16H,5H2,1-2H3
InChIKeyDCSSDGUMVBWBTI-UHFFFAOYSA-N
XLogP1.81
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-3-(2-hydroxypropyl)imidazo[1,5-a]pyridine-1-carboxylate?
The IUPAC name of methyl 6-bromo-3-(2-hydroxypropyl)imidazo[1,5-a]pyridine-1-carboxylate (CID 117253419) is methyl 6-bromo-3-(2-hydroxypropyl)imidazo[1,5-a]pyridine-1-carboxylate.
What is the SMILES notation for methyl 6-bromo-3-(2-hydroxypropyl)imidazo[1,5-a]pyridine-1-carboxylate?
The canonical SMILES for methyl 6-bromo-3-(2-hydroxypropyl)imidazo[1,5-a]pyridine-1-carboxylate is COC(=O)c1nc(CC(C)O)n2cc(Br)ccc12.
What is the InChIKey of methyl 6-bromo-3-(2-hydroxypropyl)imidazo[1,5-a]pyridine-1-carboxylate?
The InChIKey is DCSSDGUMVBWBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3/c1-7(16)5-10-14-11(12(17)18-2)9-4-3-8(13)6-15(9)10/h3-4,6-7,16H,5H2,1-2H3.
What are the key properties of methyl 6-bromo-3-(2-hydroxypropyl)imidazo[1,5-a]pyridine-1-carboxylate?
methyl 6-bromo-3-(2-hydroxypropyl)imidazo[1,5-a]pyridine-1-carboxylate has a molecular weight of 313.15 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-3-(2-hydroxypropyl)imidazo[1,5-a]pyridine-1-carboxylate is sourced from PubChem (CID 117253419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).