5-bromo-2-[2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]benzonitrile

C15H10BrClN4 — CID 82694229

IUPAC5-bromo-2-[2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]benzonitrile
SMILESCC(Cl)c1nc2cccnc2n1-c1ccc(Br)cc1C#N
InChIInChI=1S/C15H10BrClN4/c1-9(17)14-20-12-3-2-6-19-15(12)21(14)13-5-4-11(16)7-10(13)8-18/h2-7,9H,1H3
InChIKeyXZPZPKHROVNQGN-UHFFFAOYSA-N
MW361.63 g/mol
LogP4.35
Rot. Bonds2

About 5-bromo-2-[2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]benzonitrile

5-bromo-2-[2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]benzonitrile (PubChem CID 82694229) has the molecular formula C15H10BrClN4 and a molecular weight of 361.63 g/mol. Its IUPAC name is 5-bromo-2-[2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]benzonitrile
PubChem CID82694229
Molecular FormulaC15H10BrClN4
Molecular Weight361.63 g/mol
Exact Mass359.98
IUPAC Name5-bromo-2-[2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]benzonitrile
SMILESCC(Cl)c1nc2cccnc2n1-c1ccc(Br)cc1C#N
InChIInChI=1S/C15H10BrClN4/c1-9(17)14-20-12-3-2-6-19-15(12)21(14)13-5-4-11(16)7-10(13)8-18/h2-7,9H,1H3
InChIKeyXZPZPKHROVNQGN-UHFFFAOYSA-N
XLogP4.35
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.63
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-bromo-2-[2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]benzonitrile?
The IUPAC name of 5-bromo-2-[2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]benzonitrile (CID 82694229) is 5-bromo-2-[2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]benzonitrile.
What is the SMILES notation for 5-bromo-2-[2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]benzonitrile?
The canonical SMILES for 5-bromo-2-[2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]benzonitrile is CC(Cl)c1nc2cccnc2n1-c1ccc(Br)cc1C#N.
What is the InChIKey of 5-bromo-2-[2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]benzonitrile?
The InChIKey is XZPZPKHROVNQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrClN4/c1-9(17)14-20-12-3-2-6-19-15(12)21(14)13-5-4-11(16)7-10(13)8-18/h2-7,9H,1H3.
What are the key properties of 5-bromo-2-[2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]benzonitrile?
5-bromo-2-[2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]benzonitrile has a molecular weight of 361.63 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]benzonitrile is sourced from PubChem (CID 82694229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).