3-[(4-bromophenyl)methyl]-2-(2-chloroethyl)-7-methylimidazo[4,5-b]pyridine

C16H15BrClN3 — CID 79276187

IUPAC3-[(4-bromophenyl)methyl]-2-(2-chloroethyl)-7-methylimidazo[4,5-b]pyridine
SMILESCc1ccnc2c1nc(CCCl)n2Cc1ccc(Br)cc1
InChIInChI=1S/C16H15BrClN3/c1-11-7-9-19-16-15(11)20-14(6-8-18)21(16)10-12-2-4-13(17)5-3-12/h2-5,7,9H,6,8,10H2,1H3
InChIKeyVPWFDZNAAUOXAY-UHFFFAOYSA-N
MW364.67 g/mol
LogP4.33
Rot. Bonds4

About 3-[(4-bromophenyl)methyl]-2-(2-chloroethyl)-7-methylimidazo[4,5-b]pyridine

3-[(4-bromophenyl)methyl]-2-(2-chloroethyl)-7-methylimidazo[4,5-b]pyridine (PubChem CID 79276187) has the molecular formula C16H15BrClN3 and a molecular weight of 364.67 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methyl]-2-(2-chloroethyl)-7-methylimidazo[4,5-b]pyridine.

Molecular Properties

Compound Name3-[(4-bromophenyl)methyl]-2-(2-chloroethyl)-7-methylimidazo[4,5-b]pyridine
PubChem CID79276187
Molecular FormulaC16H15BrClN3
Molecular Weight364.67 g/mol
Exact Mass363.01
IUPAC Name3-[(4-bromophenyl)methyl]-2-(2-chloroethyl)-7-methylimidazo[4,5-b]pyridine
SMILESCc1ccnc2c1nc(CCCl)n2Cc1ccc(Br)cc1
InChIInChI=1S/C16H15BrClN3/c1-11-7-9-19-16-15(11)20-14(6-8-18)21(16)10-12-2-4-13(17)5-3-12/h2-5,7,9H,6,8,10H2,1H3
InChIKeyVPWFDZNAAUOXAY-UHFFFAOYSA-N
XLogP4.33
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.67
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methyl]-2-(2-chloroethyl)-7-methylimidazo[4,5-b]pyridine?
The IUPAC name of 3-[(4-bromophenyl)methyl]-2-(2-chloroethyl)-7-methylimidazo[4,5-b]pyridine (CID 79276187) is 3-[(4-bromophenyl)methyl]-2-(2-chloroethyl)-7-methylimidazo[4,5-b]pyridine.
What is the SMILES notation for 3-[(4-bromophenyl)methyl]-2-(2-chloroethyl)-7-methylimidazo[4,5-b]pyridine?
The canonical SMILES for 3-[(4-bromophenyl)methyl]-2-(2-chloroethyl)-7-methylimidazo[4,5-b]pyridine is Cc1ccnc2c1nc(CCCl)n2Cc1ccc(Br)cc1.
What is the InChIKey of 3-[(4-bromophenyl)methyl]-2-(2-chloroethyl)-7-methylimidazo[4,5-b]pyridine?
The InChIKey is VPWFDZNAAUOXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClN3/c1-11-7-9-19-16-15(11)20-14(6-8-18)21(16)10-12-2-4-13(17)5-3-12/h2-5,7,9H,6,8,10H2,1H3.
What are the key properties of 3-[(4-bromophenyl)methyl]-2-(2-chloroethyl)-7-methylimidazo[4,5-b]pyridine?
3-[(4-bromophenyl)methyl]-2-(2-chloroethyl)-7-methylimidazo[4,5-b]pyridine has a molecular weight of 364.67 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methyl]-2-(2-chloroethyl)-7-methylimidazo[4,5-b]pyridine is sourced from PubChem (CID 79276187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).