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

C16H13Br2N3O2 — CID 86804807

IUPAC(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)methyl 2-(3-bromo-4-methylphenyl)acetate
SMILESCc1ccc(CC(=O)OCc2nc3ncc(Br)cc3[nH]2)cc1Br
InChIInChI=1S/C16H13Br2N3O2/c1-9-2-3-10(4-12(9)18)5-15(22)23-8-14-20-13-6-11(17)7-19-16(13)21-14/h2-4,6-7H,5,8H2,1H3,(H,19,20,21)
InChIKeyMGBFOEKCCBJFNR-UHFFFAOYSA-N
MW439.11 g/mol
LogP4.08
Rot. Bonds4

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

(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)methyl 2-(3-bromo-4-methylphenyl)acetate (PubChem CID 86804807) has the molecular formula C16H13Br2N3O2 and a molecular weight of 439.11 g/mol. Its IUPAC name is (6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)methyl 2-(3-bromo-4-methylphenyl)acetate.

Molecular Properties

Compound Name(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)methyl 2-(3-bromo-4-methylphenyl)acetate
PubChem CID86804807
Molecular FormulaC16H13Br2N3O2
Molecular Weight439.11 g/mol
Exact Mass436.94
IUPAC Name(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)methyl 2-(3-bromo-4-methylphenyl)acetate
SMILESCc1ccc(CC(=O)OCc2nc3ncc(Br)cc3[nH]2)cc1Br
InChIInChI=1S/C16H13Br2N3O2/c1-9-2-3-10(4-12(9)18)5-15(22)23-8-14-20-13-6-11(17)7-19-16(13)21-14/h2-4,6-7H,5,8H2,1H3,(H,19,20,21)
InChIKeyMGBFOEKCCBJFNR-UHFFFAOYSA-N
XLogP4.08
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.11
LogP ≤ 54.08
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 2-(3-bromo-4-methylphenyl)acetate?
The IUPAC name of (6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)methyl 2-(3-bromo-4-methylphenyl)acetate (CID 86804807) is (6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)methyl 2-(3-bromo-4-methylphenyl)acetate.
What is the SMILES notation for (6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)methyl 2-(3-bromo-4-methylphenyl)acetate?
The canonical SMILES for (6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)methyl 2-(3-bromo-4-methylphenyl)acetate is Cc1ccc(CC(=O)OCc2nc3ncc(Br)cc3[nH]2)cc1Br.
What is the InChIKey of (6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)methyl 2-(3-bromo-4-methylphenyl)acetate?
The InChIKey is MGBFOEKCCBJFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br2N3O2/c1-9-2-3-10(4-12(9)18)5-15(22)23-8-14-20-13-6-11(17)7-19-16(13)21-14/h2-4,6-7H,5,8H2,1H3,(H,19,20,21).
What are the key properties of (6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)methyl 2-(3-bromo-4-methylphenyl)acetate?
(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)methyl 2-(3-bromo-4-methylphenyl)acetate has a molecular weight of 439.11 g/mol, XLogP of 4.08, 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 2-(3-bromo-4-methylphenyl)acetate is sourced from PubChem (CID 86804807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).