4-[2-(chloromethyl)-3-methylbut-1-enyl]pyridine

C11H14ClN — CID 79334138

IUPAC4-[2-(chloromethyl)-3-methylbut-1-enyl]pyridine
SMILESCC(C)C(=Cc1ccncc1)CCl
InChIInChI=1S/C11H14ClN/c1-9(2)11(8-12)7-10-3-5-13-6-4-10/h3-7,9H,8H2,1-2H3
InChIKeyDVVCDARGKIVYMU-UHFFFAOYSA-N
MW195.69 g/mol
LogP3.36
Rot. Bonds3

About 4-[2-(chloromethyl)-3-methylbut-1-enyl]pyridine

4-[2-(chloromethyl)-3-methylbut-1-enyl]pyridine (PubChem CID 79334138) has the molecular formula C11H14ClN and a molecular weight of 195.69 g/mol. Its IUPAC name is 4-[2-(chloromethyl)-3-methylbut-1-enyl]pyridine.

Molecular Properties

Compound Name4-[2-(chloromethyl)-3-methylbut-1-enyl]pyridine
PubChem CID79334138
Molecular FormulaC11H14ClN
Molecular Weight195.69 g/mol
Exact Mass195.08
IUPAC Name4-[2-(chloromethyl)-3-methylbut-1-enyl]pyridine
SMILESCC(C)C(=Cc1ccncc1)CCl
InChIInChI=1S/C11H14ClN/c1-9(2)11(8-12)7-10-3-5-13-6-4-10/h3-7,9H,8H2,1-2H3
InChIKeyDVVCDARGKIVYMU-UHFFFAOYSA-N
XLogP3.36
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.69
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 4-[2-(chloromethyl)-3-methylbut-1-enyl]pyridine?
The IUPAC name of 4-[2-(chloromethyl)-3-methylbut-1-enyl]pyridine (CID 79334138) is 4-[2-(chloromethyl)-3-methylbut-1-enyl]pyridine.
What is the SMILES notation for 4-[2-(chloromethyl)-3-methylbut-1-enyl]pyridine?
The canonical SMILES for 4-[2-(chloromethyl)-3-methylbut-1-enyl]pyridine is CC(C)C(=Cc1ccncc1)CCl.
What is the InChIKey of 4-[2-(chloromethyl)-3-methylbut-1-enyl]pyridine?
The InChIKey is DVVCDARGKIVYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN/c1-9(2)11(8-12)7-10-3-5-13-6-4-10/h3-7,9H,8H2,1-2H3.
What are the key properties of 4-[2-(chloromethyl)-3-methylbut-1-enyl]pyridine?
4-[2-(chloromethyl)-3-methylbut-1-enyl]pyridine has a molecular weight of 195.69 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(chloromethyl)-3-methylbut-1-enyl]pyridine is sourced from PubChem (CID 79334138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).