1-(4-chloro-2-pyridinyl)-4,4-dimethoxybutan-1-one

C11H14ClNO3 — CID 155205393

IUPAC1-(4-chloro-2-pyridinyl)-4,4-dimethoxybutan-1-one
SMILESCOC(CCC(=O)c1cc(Cl)ccn1)OC
InChIInChI=1S/C11H14ClNO3/c1-15-11(16-2)4-3-10(14)9-7-8(12)5-6-13-9/h5-7,11H,3-4H2,1-2H3
InChIKeyISVMLCLYYZQZQQ-UHFFFAOYSA-N
MW243.69 g/mol
LogP2.32
Rot. Bonds6

About 1-(4-chloro-2-pyridinyl)-4,4-dimethoxybutan-1-one

1-(4-chloro-2-pyridinyl)-4,4-dimethoxybutan-1-one (PubChem CID 155205393) has the molecular formula C11H14ClNO3 and a molecular weight of 243.69 g/mol. Its IUPAC name is 1-(4-chloro-2-pyridinyl)-4,4-dimethoxybutan-1-one.

Molecular Properties

Compound Name1-(4-chloro-2-pyridinyl)-4,4-dimethoxybutan-1-one
PubChem CID155205393
Molecular FormulaC11H14ClNO3
Molecular Weight243.69 g/mol
Exact Mass243.07
IUPAC Name1-(4-chloro-2-pyridinyl)-4,4-dimethoxybutan-1-one
SMILESCOC(CCC(=O)c1cc(Cl)ccn1)OC
InChIInChI=1S/C11H14ClNO3/c1-15-11(16-2)4-3-10(14)9-7-8(12)5-6-13-9/h5-7,11H,3-4H2,1-2H3
InChIKeyISVMLCLYYZQZQQ-UHFFFAOYSA-N
XLogP2.32
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(4-chloro-2-pyridinyl)-3-oxopropanoate
CID 53404617
methyl 4-[4-(4-chlorophenyl)-2-pyridinyl]-4-oxobutanoate
CID 146745627
4-chloro-N-pentan-2-ylpyridine-2-carboxamide
CID 43087437
2-(2-methoxyethoxy)ethyl 4-chloropyridine-2-carboxylate
CID 104567564
4-chloropyridine-2-carboxylic acid;dihydrochloride
CID 174449778
1-(4-chloro-2-pyridinyl)-2,2-dimethylpropan-1-one
CID 140918459
(6S)-6-(4-chloro-2-pyridinyl)-6-methoxyhexanoic acid
CID 155205883
2-propan-2-yloxyethyl 4-chloropyridine-2-carboxylate
CID 60705355
1-(4-chloro-2-pyridinyl)-2-(4-methoxyphenyl)ethane-1,2-dione
CID 59763976
2-[bis(prop-2-enyl)amino]-1-(4-chloro-2-pyridinyl)ethanone
CID 118367954
2-(2-methylpropoxy)ethyl 4-chloropyridine-2-carboxylate
CID 106450533
(2S)-2-[(4-chloropyridine-2-carbonyl)amino]pentanoic acid
CID 107563826

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-pyridinyl)-4,4-dimethoxybutan-1-one?
The IUPAC name of 1-(4-chloro-2-pyridinyl)-4,4-dimethoxybutan-1-one (CID 155205393) is 1-(4-chloro-2-pyridinyl)-4,4-dimethoxybutan-1-one.
What is the SMILES notation for 1-(4-chloro-2-pyridinyl)-4,4-dimethoxybutan-1-one?
The canonical SMILES for 1-(4-chloro-2-pyridinyl)-4,4-dimethoxybutan-1-one is COC(CCC(=O)c1cc(Cl)ccn1)OC.
What is the InChIKey of 1-(4-chloro-2-pyridinyl)-4,4-dimethoxybutan-1-one?
The InChIKey is ISVMLCLYYZQZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO3/c1-15-11(16-2)4-3-10(14)9-7-8(12)5-6-13-9/h5-7,11H,3-4H2,1-2H3.
What are the key properties of 1-(4-chloro-2-pyridinyl)-4,4-dimethoxybutan-1-one?
1-(4-chloro-2-pyridinyl)-4,4-dimethoxybutan-1-one has a molecular weight of 243.69 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-pyridinyl)-4,4-dimethoxybutan-1-one is sourced from PubChem (CID 155205393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).