4-(6-chloro-4-methoxy-3-pyridinyl)-3-hydroxy-3-methylbutan-2-one

C11H14ClNO3 — CID 88921695

IUPAC4-(6-chloro-4-methoxy-3-pyridinyl)-3-hydroxy-3-methylbutan-2-one
SMILESCOc1cc(Cl)ncc1CC(C)(O)C(C)=O
InChIInChI=1S/C11H14ClNO3/c1-7(14)11(2,15)5-8-6-13-10(12)4-9(8)16-3/h4,6,15H,5H2,1-3H3
InChIKeyWCHOYVGSWDHJSJ-UHFFFAOYSA-N
MW243.69 g/mol
LogP1.63
Rot. Bonds4

About 4-(6-chloro-4-methoxy-3-pyridinyl)-3-hydroxy-3-methylbutan-2-one

4-(6-chloro-4-methoxy-3-pyridinyl)-3-hydroxy-3-methylbutan-2-one (PubChem CID 88921695) has the molecular formula C11H14ClNO3 and a molecular weight of 243.69 g/mol. Its IUPAC name is 4-(6-chloro-4-methoxy-3-pyridinyl)-3-hydroxy-3-methylbutan-2-one.

Molecular Properties

Compound Name4-(6-chloro-4-methoxy-3-pyridinyl)-3-hydroxy-3-methylbutan-2-one
PubChem CID88921695
Molecular FormulaC11H14ClNO3
Molecular Weight243.69 g/mol
Exact Mass243.07
IUPAC Name4-(6-chloro-4-methoxy-3-pyridinyl)-3-hydroxy-3-methylbutan-2-one
SMILESCOc1cc(Cl)ncc1CC(C)(O)C(C)=O
InChIInChI=1S/C11H14ClNO3/c1-7(14)11(2,15)5-8-6-13-10(12)4-9(8)16-3/h4,6,15H,5H2,1-3H3
InChIKeyWCHOYVGSWDHJSJ-UHFFFAOYSA-N
XLogP1.63
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-4-methoxy-3-pyridinyl)-3-hydroxy-3-methylbutan-2-one?
The IUPAC name of 4-(6-chloro-4-methoxy-3-pyridinyl)-3-hydroxy-3-methylbutan-2-one (CID 88921695) is 4-(6-chloro-4-methoxy-3-pyridinyl)-3-hydroxy-3-methylbutan-2-one.
What is the SMILES notation for 4-(6-chloro-4-methoxy-3-pyridinyl)-3-hydroxy-3-methylbutan-2-one?
The canonical SMILES for 4-(6-chloro-4-methoxy-3-pyridinyl)-3-hydroxy-3-methylbutan-2-one is COc1cc(Cl)ncc1CC(C)(O)C(C)=O.
What is the InChIKey of 4-(6-chloro-4-methoxy-3-pyridinyl)-3-hydroxy-3-methylbutan-2-one?
The InChIKey is WCHOYVGSWDHJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO3/c1-7(14)11(2,15)5-8-6-13-10(12)4-9(8)16-3/h4,6,15H,5H2,1-3H3.
What are the key properties of 4-(6-chloro-4-methoxy-3-pyridinyl)-3-hydroxy-3-methylbutan-2-one?
4-(6-chloro-4-methoxy-3-pyridinyl)-3-hydroxy-3-methylbutan-2-one has a molecular weight of 243.69 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-4-methoxy-3-pyridinyl)-3-hydroxy-3-methylbutan-2-one is sourced from PubChem (CID 88921695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).