2-(1-chloroethyl)-3-(2,2-dimethyloxan-4-yl)imidazo[4,5-b]pyridine

C15H20ClN3O — CID 83028898

IUPAC2-(1-chloroethyl)-3-(2,2-dimethyloxan-4-yl)imidazo[4,5-b]pyridine
SMILESCC(Cl)c1nc2cccnc2n1C1CCOC(C)(C)C1
InChIInChI=1S/C15H20ClN3O/c1-10(16)13-18-12-5-4-7-17-14(12)19(13)11-6-8-20-15(2,3)9-11/h4-5,7,10-11H,6,8-9H2,1-3H3
InChIKeyGRIMTQQCCOPGTA-UHFFFAOYSA-N
MW293.80 g/mol
LogP3.86
Rot. Bonds2

About 2-(1-chloroethyl)-3-(2,2-dimethyloxan-4-yl)imidazo[4,5-b]pyridine

2-(1-chloroethyl)-3-(2,2-dimethyloxan-4-yl)imidazo[4,5-b]pyridine (PubChem CID 83028898) has the molecular formula C15H20ClN3O and a molecular weight of 293.80 g/mol. Its IUPAC name is 2-(1-chloroethyl)-3-(2,2-dimethyloxan-4-yl)imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-(1-chloroethyl)-3-(2,2-dimethyloxan-4-yl)imidazo[4,5-b]pyridine
PubChem CID83028898
Molecular FormulaC15H20ClN3O
Molecular Weight293.80 g/mol
Exact Mass293.13
IUPAC Name2-(1-chloroethyl)-3-(2,2-dimethyloxan-4-yl)imidazo[4,5-b]pyridine
SMILESCC(Cl)c1nc2cccnc2n1C1CCOC(C)(C)C1
InChIInChI=1S/C15H20ClN3O/c1-10(16)13-18-12-5-4-7-17-14(12)19(13)11-6-8-20-15(2,3)9-11/h4-5,7,10-11H,6,8-9H2,1-3H3
InChIKeyGRIMTQQCCOPGTA-UHFFFAOYSA-N
XLogP3.86
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.80
LogP ≤ 53.86
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 2-(1-chloroethyl)-3-(2,2-dimethyloxan-4-yl)imidazo[4,5-b]pyridine?
The IUPAC name of 2-(1-chloroethyl)-3-(2,2-dimethyloxan-4-yl)imidazo[4,5-b]pyridine (CID 83028898) is 2-(1-chloroethyl)-3-(2,2-dimethyloxan-4-yl)imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-(1-chloroethyl)-3-(2,2-dimethyloxan-4-yl)imidazo[4,5-b]pyridine?
The canonical SMILES for 2-(1-chloroethyl)-3-(2,2-dimethyloxan-4-yl)imidazo[4,5-b]pyridine is CC(Cl)c1nc2cccnc2n1C1CCOC(C)(C)C1.
What is the InChIKey of 2-(1-chloroethyl)-3-(2,2-dimethyloxan-4-yl)imidazo[4,5-b]pyridine?
The InChIKey is GRIMTQQCCOPGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O/c1-10(16)13-18-12-5-4-7-17-14(12)19(13)11-6-8-20-15(2,3)9-11/h4-5,7,10-11H,6,8-9H2,1-3H3.
What are the key properties of 2-(1-chloroethyl)-3-(2,2-dimethyloxan-4-yl)imidazo[4,5-b]pyridine?
2-(1-chloroethyl)-3-(2,2-dimethyloxan-4-yl)imidazo[4,5-b]pyridine has a molecular weight of 293.80 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-3-(2,2-dimethyloxan-4-yl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 83028898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).