3-bromo-4-[6-chloro-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]benzonitrile

C14H7BrCl2N4 — CID 107791865

IUPAC3-bromo-4-[6-chloro-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]benzonitrile
SMILESN#Cc1ccc(-n2c(CCl)nc3cc(Cl)cnc32)c(Br)c1
InChIInChI=1S/C14H7BrCl2N4/c15-10-3-8(6-18)1-2-12(10)21-13(5-16)20-11-4-9(17)7-19-14(11)21/h1-4,7H,5H2
InChIKeyVDEREJFKODGTKM-UHFFFAOYSA-N
MW382.05 g/mol
LogP4.45
Rot. Bonds2

About 3-bromo-4-[6-chloro-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]benzonitrile

3-bromo-4-[6-chloro-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]benzonitrile (PubChem CID 107791865) has the molecular formula C14H7BrCl2N4 and a molecular weight of 382.05 g/mol. Its IUPAC name is 3-bromo-4-[6-chloro-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[6-chloro-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]benzonitrile
PubChem CID107791865
Molecular FormulaC14H7BrCl2N4
Molecular Weight382.05 g/mol
Exact Mass379.92
IUPAC Name3-bromo-4-[6-chloro-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]benzonitrile
SMILESN#Cc1ccc(-n2c(CCl)nc3cc(Cl)cnc32)c(Br)c1
InChIInChI=1S/C14H7BrCl2N4/c15-10-3-8(6-18)1-2-12(10)21-13(5-16)20-11-4-9(17)7-19-14(11)21/h1-4,7H,5H2
InChIKeyVDEREJFKODGTKM-UHFFFAOYSA-N
XLogP4.45
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.05
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromo-2,3-dichlorophenyl)-6-chloro-2-(chloromethyl)imidazo[4,5-b]pyridine
CID 107791834
3-(3-bromo-2-methylphenyl)-6-chloro-2-(chloromethyl)imidazo[4,5-b]pyridine
CID 107637697
3-bromo-4-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]benzonitrile
CID 107791843
6-chloro-3-(2-chloro-5-fluorophenyl)-2-(chloromethyl)imidazo[4,5-b]pyridine
CID 107529612
3-(2-bromo-4-fluorophenyl)-2-(chloromethyl)-6-methylimidazo[4,5-b]pyridine
CID 79300930
4-[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]-3-methoxybenzonitrile
CID 104849674
3-(3-bromo-2-methylphenyl)-6-chloro-2-(2-chloroethyl)imidazo[4,5-b]pyridine
CID 107637698
3-(3-bromo-4-fluorophenyl)-2-(chloromethyl)benzimidazole-5-carbonitrile
CID 104780013
6-bromo-2-(chloromethyl)-3-(2,4-difluorophenyl)imidazo[4,5-b]pyridine
CID 79302170
6-chloro-2-(chloromethyl)-N,N-dimethylimidazo[4,5-b]pyridin-3-amine
CID 83018919
6-bromo-2-(chloromethyl)-3-(2-fluoro-5-methylphenyl)imidazo[4,5-b]pyridine
CID 79301964
3-(2-bromo-5-chlorophenyl)-2-(chloromethyl)imidazo[4,5-b]pyridine
CID 81275001

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[6-chloro-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]benzonitrile?
The IUPAC name of 3-bromo-4-[6-chloro-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]benzonitrile (CID 107791865) is 3-bromo-4-[6-chloro-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]benzonitrile.
What is the SMILES notation for 3-bromo-4-[6-chloro-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]benzonitrile?
The canonical SMILES for 3-bromo-4-[6-chloro-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]benzonitrile is N#Cc1ccc(-n2c(CCl)nc3cc(Cl)cnc32)c(Br)c1.
What is the InChIKey of 3-bromo-4-[6-chloro-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]benzonitrile?
The InChIKey is VDEREJFKODGTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrCl2N4/c15-10-3-8(6-18)1-2-12(10)21-13(5-16)20-11-4-9(17)7-19-14(11)21/h1-4,7H,5H2.
What are the key properties of 3-bromo-4-[6-chloro-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]benzonitrile?
3-bromo-4-[6-chloro-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]benzonitrile has a molecular weight of 382.05 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[6-chloro-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]benzonitrile is sourced from PubChem (CID 107791865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).