2-chloro-1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethanone

C8H12ClNO — CID 20671764

IUPAC2-chloro-1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethanone
SMILESCN1CC=C(C(=O)CCl)CC1
InChIInChI=1S/C8H12ClNO/c1-10-4-2-7(3-5-10)8(11)6-9/h2H,3-6H2,1H3
InChIKeyBDARCXFMOWVOKC-UHFFFAOYSA-N
MW173.64 g/mol
LogP1.06
Rot. Bonds2

About 2-chloro-1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethanone

2-chloro-1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethanone (PubChem CID 20671764) has the molecular formula C8H12ClNO and a molecular weight of 173.64 g/mol. Its IUPAC name is 2-chloro-1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethanone
PubChem CID20671764
Molecular FormulaC8H12ClNO
Molecular Weight173.64 g/mol
Exact Mass173.06
IUPAC Name2-chloro-1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethanone
SMILESCN1CC=C(C(=O)CCl)CC1
InChIInChI=1S/C8H12ClNO/c1-10-4-2-7(3-5-10)8(11)6-9/h2H,3-6H2,1H3
InChIKeyBDARCXFMOWVOKC-UHFFFAOYSA-N
XLogP1.06
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.64
LogP ≤ 51.06
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 2-chloro-1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethanone?
The IUPAC name of 2-chloro-1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethanone (CID 20671764) is 2-chloro-1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethanone?
The canonical SMILES for 2-chloro-1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethanone is CN1CC=C(C(=O)CCl)CC1.
What is the InChIKey of 2-chloro-1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethanone?
The InChIKey is BDARCXFMOWVOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClNO/c1-10-4-2-7(3-5-10)8(11)6-9/h2H,3-6H2,1H3.
What are the key properties of 2-chloro-1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethanone?
2-chloro-1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethanone has a molecular weight of 173.64 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethanone is sourced from PubChem (CID 20671764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).