(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)methyl 3-methylbutanoate

C12H14BrN3O2 — CID 56805941

IUPAC(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)methyl 3-methylbutanoate
SMILESCC(C)CC(=O)OCc1nc2ncc(Br)cc2[nH]1
InChIInChI=1S/C12H14BrN3O2/c1-7(2)3-11(17)18-6-10-15-9-4-8(13)5-14-12(9)16-10/h4-5,7H,3,6H2,1-2H3,(H,14,15,16)
InChIKeyCBUIWORHJLCJKO-UHFFFAOYSA-N
MW312.17 g/mol
LogP2.81
Rot. Bonds4

About (6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)methyl 3-methylbutanoate

(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)methyl 3-methylbutanoate (PubChem CID 56805941) has the molecular formula C12H14BrN3O2 and a molecular weight of 312.17 g/mol. Its IUPAC name is (6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)methyl 3-methylbutanoate.

Molecular Properties

Compound Name(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)methyl 3-methylbutanoate
PubChem CID56805941
Molecular FormulaC12H14BrN3O2
Molecular Weight312.17 g/mol
Exact Mass311.03
IUPAC Name(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)methyl 3-methylbutanoate
SMILESCC(C)CC(=O)OCc1nc2ncc(Br)cc2[nH]1
InChIInChI=1S/C12H14BrN3O2/c1-7(2)3-11(17)18-6-10-15-9-4-8(13)5-14-12(9)16-10/h4-5,7H,3,6H2,1-2H3,(H,14,15,16)
InChIKeyCBUIWORHJLCJKO-UHFFFAOYSA-N
XLogP2.81
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)methyl 3-methylbutanoate?
The IUPAC name of (6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)methyl 3-methylbutanoate (CID 56805941) is (6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)methyl 3-methylbutanoate.
What is the SMILES notation for (6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)methyl 3-methylbutanoate?
The canonical SMILES for (6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)methyl 3-methylbutanoate is CC(C)CC(=O)OCc1nc2ncc(Br)cc2[nH]1.
What is the InChIKey of (6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)methyl 3-methylbutanoate?
The InChIKey is CBUIWORHJLCJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2/c1-7(2)3-11(17)18-6-10-15-9-4-8(13)5-14-12(9)16-10/h4-5,7H,3,6H2,1-2H3,(H,14,15,16).
What are the key properties of (6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)methyl 3-methylbutanoate?
(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)methyl 3-methylbutanoate has a molecular weight of 312.17 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)methyl 3-methylbutanoate is sourced from PubChem (CID 56805941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).