1-(2-chloro-1-methyl-2H-pyridin-4-yl)ethanone

C8H10ClNO — CID 143090901

IUPAC1-(2-chloro-1-methyl-2H-pyridin-4-yl)ethanone
SMILESCC(=O)C1=CC(Cl)N(C)C=C1
InChIInChI=1S/C8H10ClNO/c1-6(11)7-3-4-10(2)8(9)5-7/h3-5,8H,1-2H3
InChIKeyCUECKODKQBIFAB-UHFFFAOYSA-N
MW171.63 g/mol
LogP1.53
Rot. Bonds1

About 1-(2-chloro-1-methyl-2H-pyridin-4-yl)ethanone

1-(2-chloro-1-methyl-2H-pyridin-4-yl)ethanone (PubChem CID 143090901) has the molecular formula C8H10ClNO and a molecular weight of 171.63 g/mol. Its IUPAC name is 1-(2-chloro-1-methyl-2H-pyridin-4-yl)ethanone.

Molecular Properties

Compound Name1-(2-chloro-1-methyl-2H-pyridin-4-yl)ethanone
PubChem CID143090901
Molecular FormulaC8H10ClNO
Molecular Weight171.63 g/mol
Exact Mass171.05
IUPAC Name1-(2-chloro-1-methyl-2H-pyridin-4-yl)ethanone
SMILESCC(=O)C1=CC(Cl)N(C)C=C1
InChIInChI=1S/C8H10ClNO/c1-6(11)7-3-4-10(2)8(9)5-7/h3-5,8H,1-2H3
InChIKeyCUECKODKQBIFAB-UHFFFAOYSA-N
XLogP1.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.63
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-1-methyl-2H-pyridin-4-yl)ethanone?
The IUPAC name of 1-(2-chloro-1-methyl-2H-pyridin-4-yl)ethanone (CID 143090901) is 1-(2-chloro-1-methyl-2H-pyridin-4-yl)ethanone.
What is the SMILES notation for 1-(2-chloro-1-methyl-2H-pyridin-4-yl)ethanone?
The canonical SMILES for 1-(2-chloro-1-methyl-2H-pyridin-4-yl)ethanone is CC(=O)C1=CC(Cl)N(C)C=C1.
What is the InChIKey of 1-(2-chloro-1-methyl-2H-pyridin-4-yl)ethanone?
The InChIKey is CUECKODKQBIFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClNO/c1-6(11)7-3-4-10(2)8(9)5-7/h3-5,8H,1-2H3.
What are the key properties of 1-(2-chloro-1-methyl-2H-pyridin-4-yl)ethanone?
1-(2-chloro-1-methyl-2H-pyridin-4-yl)ethanone has a molecular weight of 171.63 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-1-methyl-2H-pyridin-4-yl)ethanone is sourced from PubChem (CID 143090901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).