1-[4-(chloromethyl)-3-pyridinyl]ethanone;hydrochloride

C8H9Cl2NO — CID 131874634

IUPAC1-[4-(chloromethyl)-3-pyridinyl]ethanone;hydrochloride
SMILESCC(=O)c1cnccc1CCl.Cl
InChIInChI=1S/C8H8ClNO.ClH/c1-6(11)8-5-10-3-2-7(8)4-9;/h2-3,5H,4H2,1H3;1H
InChIKeyUXASPYJCSAZPHI-UHFFFAOYSA-N
MW206.07 g/mol
LogP2.44
Rot. Bonds2

About 1-[4-(chloromethyl)-3-pyridinyl]ethanone;hydrochloride

1-[4-(chloromethyl)-3-pyridinyl]ethanone;hydrochloride (PubChem CID 131874634) has the molecular formula C8H9Cl2NO and a molecular weight of 206.07 g/mol. Its IUPAC name is 1-[4-(chloromethyl)-3-pyridinyl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-(chloromethyl)-3-pyridinyl]ethanone;hydrochloride
PubChem CID131874634
Molecular FormulaC8H9Cl2NO
Molecular Weight206.07 g/mol
Exact Mass205.01
IUPAC Name1-[4-(chloromethyl)-3-pyridinyl]ethanone;hydrochloride
SMILESCC(=O)c1cnccc1CCl.Cl
InChIInChI=1S/C8H8ClNO.ClH/c1-6(11)8-5-10-3-2-7(8)4-9;/h2-3,5H,4H2,1H3;1H
InChIKeyUXASPYJCSAZPHI-UHFFFAOYSA-N
XLogP2.44
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.07
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-[4-(chloromethyl)-3-pyridinyl]ethanone;hydrochloride?
The IUPAC name of 1-[4-(chloromethyl)-3-pyridinyl]ethanone;hydrochloride (CID 131874634) is 1-[4-(chloromethyl)-3-pyridinyl]ethanone;hydrochloride.
What is the SMILES notation for 1-[4-(chloromethyl)-3-pyridinyl]ethanone;hydrochloride?
The canonical SMILES for 1-[4-(chloromethyl)-3-pyridinyl]ethanone;hydrochloride is CC(=O)c1cnccc1CCl.Cl.
What is the InChIKey of 1-[4-(chloromethyl)-3-pyridinyl]ethanone;hydrochloride?
The InChIKey is UXASPYJCSAZPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO.ClH/c1-6(11)8-5-10-3-2-7(8)4-9;/h2-3,5H,4H2,1H3;1H.
What are the key properties of 1-[4-(chloromethyl)-3-pyridinyl]ethanone;hydrochloride?
1-[4-(chloromethyl)-3-pyridinyl]ethanone;hydrochloride has a molecular weight of 206.07 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(chloromethyl)-3-pyridinyl]ethanone;hydrochloride is sourced from PubChem (CID 131874634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).