dimethyl 1-(2-chloro-3-pyridinyl)-4-oxopyridine-3,5-dicarboxylate

C14H11ClN2O5 — CID 5303504

IUPACdimethyl 1-(2-chloro-3-pyridinyl)-4-oxopyridine-3,5-dicarboxylate
SMILESCOC(=O)c1cn(-c2cccnc2Cl)cc(C(=O)OC)c1=O
InChIInChI=1S/C14H11ClN2O5/c1-21-13(19)8-6-17(10-4-3-5-16-12(10)15)7-9(11(8)18)14(20)22-2/h3-7H,1-2H3
InChIKeyGCROMGYWJQSBSZ-UHFFFAOYSA-N
MW322.70 g/mol
LogP1.46
Rot. Bonds3

About dimethyl 1-(2-chloro-3-pyridinyl)-4-oxopyridine-3,5-dicarboxylate

dimethyl 1-(2-chloro-3-pyridinyl)-4-oxopyridine-3,5-dicarboxylate (PubChem CID 5303504) has the molecular formula C14H11ClN2O5 and a molecular weight of 322.70 g/mol. Its IUPAC name is dimethyl 1-(2-chloro-3-pyridinyl)-4-oxopyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(2-chloro-3-pyridinyl)-4-oxopyridine-3,5-dicarboxylate
PubChem CID5303504
Molecular FormulaC14H11ClN2O5
Molecular Weight322.70 g/mol
Exact Mass322.04
IUPAC Namedimethyl 1-(2-chloro-3-pyridinyl)-4-oxopyridine-3,5-dicarboxylate
SMILESCOC(=O)c1cn(-c2cccnc2Cl)cc(C(=O)OC)c1=O
InChIInChI=1S/C14H11ClN2O5/c1-21-13(19)8-6-17(10-4-3-5-16-12(10)15)7-9(11(8)18)14(20)22-2/h3-7H,1-2H3
InChIKeyGCROMGYWJQSBSZ-UHFFFAOYSA-N
XLogP1.46
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.70
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 1-(4-chlorophenyl)-4-oxopyridine-3,5-dicarboxylate
CID 17339243
cyclohexane;methyl 2-chloropyridine-3-carboxylate
CID 175229380
5-acetyl-1-(2-chloro-3-pyridinyl)pyrimidine-2,4-dione
CID 2763787
methyl 2-[(2-chloropyridine-3-carbonyl)amino]benzoate
CID 4051547
5-methoxycarbonyl-4-oxo-1-(2-pyridin-2-ylethyl)pyridine-3-carboxylic acid
CID 75464774
methyl 2-[(2-chloro-3-pyridinyl)sulfonylamino]benzoate
CID 43422913
methyl 2-methylpyridine-3-carboxylate
CID 7015327
methanol;methyl 2-methylpyridine-3-carboxylate
CID 174704345
CID 87392386
CID 87392386
methyl 2-(4-chlorophenyl)pyridine-3-carboxylate;propane
CID 170705123
dimethyl 5-[[1-(2-chloro-3-pyridinyl)-5-oxopyrazolidin-3-ylidene]amino]benzene-1,3-dicarboxylate
CID 136661106
methyl 2-(3-oxo-[1,2]thiazolo[5,4-b]pyridin-2-yl)benzoate
CID 10016832

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(2-chloro-3-pyridinyl)-4-oxopyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 1-(2-chloro-3-pyridinyl)-4-oxopyridine-3,5-dicarboxylate (CID 5303504) is dimethyl 1-(2-chloro-3-pyridinyl)-4-oxopyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-(2-chloro-3-pyridinyl)-4-oxopyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 1-(2-chloro-3-pyridinyl)-4-oxopyridine-3,5-dicarboxylate is COC(=O)c1cn(-c2cccnc2Cl)cc(C(=O)OC)c1=O.
What is the InChIKey of dimethyl 1-(2-chloro-3-pyridinyl)-4-oxopyridine-3,5-dicarboxylate?
The InChIKey is GCROMGYWJQSBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O5/c1-21-13(19)8-6-17(10-4-3-5-16-12(10)15)7-9(11(8)18)14(20)22-2/h3-7H,1-2H3.
What are the key properties of dimethyl 1-(2-chloro-3-pyridinyl)-4-oxopyridine-3,5-dicarboxylate?
dimethyl 1-(2-chloro-3-pyridinyl)-4-oxopyridine-3,5-dicarboxylate has a molecular weight of 322.70 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(2-chloro-3-pyridinyl)-4-oxopyridine-3,5-dicarboxylate is sourced from PubChem (CID 5303504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).