2-chloro-1-(1,2-dimethyl-3,6-dihydro-2H-pyridin-5-yl)ethanone

C9H14ClNO — CID 58781881

IUPAC2-chloro-1-(1,2-dimethyl-3,6-dihydro-2H-pyridin-5-yl)ethanone
SMILESCC1CC=C(C(=O)CCl)CN1C
InChIInChI=1S/C9H14ClNO/c1-7-3-4-8(6-11(7)2)9(12)5-10/h4,7H,3,5-6H2,1-2H3
InChIKeyNDYDKXGFWMIZDP-UHFFFAOYSA-N
MW187.67 g/mol
LogP1.44
Rot. Bonds2

About 2-chloro-1-(1,2-dimethyl-3,6-dihydro-2H-pyridin-5-yl)ethanone

2-chloro-1-(1,2-dimethyl-3,6-dihydro-2H-pyridin-5-yl)ethanone (PubChem CID 58781881) has the molecular formula C9H14ClNO and a molecular weight of 187.67 g/mol. Its IUPAC name is 2-chloro-1-(1,2-dimethyl-3,6-dihydro-2H-pyridin-5-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(1,2-dimethyl-3,6-dihydro-2H-pyridin-5-yl)ethanone
PubChem CID58781881
Molecular FormulaC9H14ClNO
Molecular Weight187.67 g/mol
Exact Mass187.08
IUPAC Name2-chloro-1-(1,2-dimethyl-3,6-dihydro-2H-pyridin-5-yl)ethanone
SMILESCC1CC=C(C(=O)CCl)CN1C
InChIInChI=1S/C9H14ClNO/c1-7-3-4-8(6-11(7)2)9(12)5-10/h4,7H,3,5-6H2,1-2H3
InChIKeyNDYDKXGFWMIZDP-UHFFFAOYSA-N
XLogP1.44
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.67
LogP ≤ 51.44
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 2-chloro-1-(1,2-dimethyl-3,6-dihydro-2H-pyridin-5-yl)ethanone?
The IUPAC name of 2-chloro-1-(1,2-dimethyl-3,6-dihydro-2H-pyridin-5-yl)ethanone (CID 58781881) is 2-chloro-1-(1,2-dimethyl-3,6-dihydro-2H-pyridin-5-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(1,2-dimethyl-3,6-dihydro-2H-pyridin-5-yl)ethanone?
The canonical SMILES for 2-chloro-1-(1,2-dimethyl-3,6-dihydro-2H-pyridin-5-yl)ethanone is CC1CC=C(C(=O)CCl)CN1C.
What is the InChIKey of 2-chloro-1-(1,2-dimethyl-3,6-dihydro-2H-pyridin-5-yl)ethanone?
The InChIKey is NDYDKXGFWMIZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClNO/c1-7-3-4-8(6-11(7)2)9(12)5-10/h4,7H,3,5-6H2,1-2H3.
What are the key properties of 2-chloro-1-(1,2-dimethyl-3,6-dihydro-2H-pyridin-5-yl)ethanone?
2-chloro-1-(1,2-dimethyl-3,6-dihydro-2H-pyridin-5-yl)ethanone has a molecular weight of 187.67 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(1,2-dimethyl-3,6-dihydro-2H-pyridin-5-yl)ethanone is sourced from PubChem (CID 58781881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).