3-butan-2-yl-2-(chloromethyl)-7-methylimidazo[4,5-b]pyridine

C12H16ClN3 — CID 79293279

IUPAC3-butan-2-yl-2-(chloromethyl)-7-methylimidazo[4,5-b]pyridine
SMILESCCC(C)n1c(CCl)nc2c(C)ccnc21
InChIInChI=1S/C12H16ClN3/c1-4-9(3)16-10(7-13)15-11-8(2)5-6-14-12(11)16/h5-6,9H,4,7H2,1-3H3
InChIKeyKBWIVTPMQUBYAP-UHFFFAOYSA-N
MW237.73 g/mol
LogP3.45
Rot. Bonds3

About 3-butan-2-yl-2-(chloromethyl)-7-methylimidazo[4,5-b]pyridine

3-butan-2-yl-2-(chloromethyl)-7-methylimidazo[4,5-b]pyridine (PubChem CID 79293279) has the molecular formula C12H16ClN3 and a molecular weight of 237.73 g/mol. Its IUPAC name is 3-butan-2-yl-2-(chloromethyl)-7-methylimidazo[4,5-b]pyridine.

Molecular Properties

Compound Name3-butan-2-yl-2-(chloromethyl)-7-methylimidazo[4,5-b]pyridine
PubChem CID79293279
Molecular FormulaC12H16ClN3
Molecular Weight237.73 g/mol
Exact Mass237.10
IUPAC Name3-butan-2-yl-2-(chloromethyl)-7-methylimidazo[4,5-b]pyridine
SMILESCCC(C)n1c(CCl)nc2c(C)ccnc21
InChIInChI=1S/C12H16ClN3/c1-4-9(3)16-10(7-13)15-11-8(2)5-6-14-12(11)16/h5-6,9H,4,7H2,1-3H3
InChIKeyKBWIVTPMQUBYAP-UHFFFAOYSA-N
XLogP3.45
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 53.45
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-butan-2-yl-2-(chloromethyl)-7-methylimidazo[4,5-b]pyridine?
The IUPAC name of 3-butan-2-yl-2-(chloromethyl)-7-methylimidazo[4,5-b]pyridine (CID 79293279) is 3-butan-2-yl-2-(chloromethyl)-7-methylimidazo[4,5-b]pyridine.
What is the SMILES notation for 3-butan-2-yl-2-(chloromethyl)-7-methylimidazo[4,5-b]pyridine?
The canonical SMILES for 3-butan-2-yl-2-(chloromethyl)-7-methylimidazo[4,5-b]pyridine is CCC(C)n1c(CCl)nc2c(C)ccnc21.
What is the InChIKey of 3-butan-2-yl-2-(chloromethyl)-7-methylimidazo[4,5-b]pyridine?
The InChIKey is KBWIVTPMQUBYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3/c1-4-9(3)16-10(7-13)15-11-8(2)5-6-14-12(11)16/h5-6,9H,4,7H2,1-3H3.
What are the key properties of 3-butan-2-yl-2-(chloromethyl)-7-methylimidazo[4,5-b]pyridine?
3-butan-2-yl-2-(chloromethyl)-7-methylimidazo[4,5-b]pyridine has a molecular weight of 237.73 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-2-(chloromethyl)-7-methylimidazo[4,5-b]pyridine is sourced from PubChem (CID 79293279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).