3-[(2-chloro-4-pyridinyl)methyl]-4-oxooxane-3-carboxylic acid

C12H12ClNO4 — CID 106469866

IUPAC3-[(2-chloro-4-pyridinyl)methyl]-4-oxooxane-3-carboxylic acid
SMILESO=C(O)C1(Cc2ccnc(Cl)c2)COCCC1=O
InChIInChI=1S/C12H12ClNO4/c13-10-5-8(1-3-14-10)6-12(11(16)17)7-18-4-2-9(12)15/h1,3,5H,2,4,6-7H2,(H,16,17)
InChIKeyLRXUCXIAKAGXEG-UHFFFAOYSA-N
MW269.68 g/mol
LogP1.34
Rot. Bonds3

About 3-[(2-chloro-4-pyridinyl)methyl]-4-oxooxane-3-carboxylic acid

3-[(2-chloro-4-pyridinyl)methyl]-4-oxooxane-3-carboxylic acid (PubChem CID 106469866) has the molecular formula C12H12ClNO4 and a molecular weight of 269.68 g/mol. Its IUPAC name is 3-[(2-chloro-4-pyridinyl)methyl]-4-oxooxane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(2-chloro-4-pyridinyl)methyl]-4-oxooxane-3-carboxylic acid
PubChem CID106469866
Molecular FormulaC12H12ClNO4
Molecular Weight269.68 g/mol
Exact Mass269.05
IUPAC Name3-[(2-chloro-4-pyridinyl)methyl]-4-oxooxane-3-carboxylic acid
SMILESO=C(O)C1(Cc2ccnc(Cl)c2)COCCC1=O
InChIInChI=1S/C12H12ClNO4/c13-10-5-8(1-3-14-10)6-12(11(16)17)7-18-4-2-9(12)15/h1,3,5H,2,4,6-7H2,(H,16,17)
InChIKeyLRXUCXIAKAGXEG-UHFFFAOYSA-N
XLogP1.34
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.68
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-Chloropyridin-4-yl)propanoic acid
CID 83065727
1-[(6-Chloropyridin-3-yl)methyl]cyclopropane-1-carboxylic acid
CID 83065886
Ethyl 2-[(6-chloropyridin-3-yl)methyl]-4,4,4-trifluoro-3-oxobutanoate
CID 122439971
Ethyl 2-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-3-oxobutanoate
CID 165147894
Ethyl 2-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-3-oxopentanoate
CID 178170884
Diethyl 2-[(4-chlorophenyl)-pyridin-4-ylmethyl]propanedioate
CID 155933138
Methyl 5-(2-chloropyridin-3-yl)pentanoate
CID 162368589
3-[(5-Fluoro-3-pyridinyl)methyl]-4-oxooxane-3-carboxylic acid
CID 105570906
ethyl (2R)-2-[(6-chloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate
CID 125492004
ethyl (2S)-2-[(6-chloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate
CID 125492005
Ethyl 5-(6-chloro-3-pyridinyl)pentanoate
CID 15661147
2-[(6-Chloropyridin-3-yl)methyl]-2-methylmalonic acid
CID 54283815

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-pyridinyl)methyl]-4-oxooxane-3-carboxylic acid?
The IUPAC name of 3-[(2-chloro-4-pyridinyl)methyl]-4-oxooxane-3-carboxylic acid (CID 106469866) is 3-[(2-chloro-4-pyridinyl)methyl]-4-oxooxane-3-carboxylic acid.
What is the SMILES notation for 3-[(2-chloro-4-pyridinyl)methyl]-4-oxooxane-3-carboxylic acid?
The canonical SMILES for 3-[(2-chloro-4-pyridinyl)methyl]-4-oxooxane-3-carboxylic acid is O=C(O)C1(Cc2ccnc(Cl)c2)COCCC1=O.
What is the InChIKey of 3-[(2-chloro-4-pyridinyl)methyl]-4-oxooxane-3-carboxylic acid?
The InChIKey is LRXUCXIAKAGXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO4/c13-10-5-8(1-3-14-10)6-12(11(16)17)7-18-4-2-9(12)15/h1,3,5H,2,4,6-7H2,(H,16,17).
What are the key properties of 3-[(2-chloro-4-pyridinyl)methyl]-4-oxooxane-3-carboxylic acid?
3-[(2-chloro-4-pyridinyl)methyl]-4-oxooxane-3-carboxylic acid has a molecular weight of 269.68 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-pyridinyl)methyl]-4-oxooxane-3-carboxylic acid is sourced from PubChem (CID 106469866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).