dimethyl 6-chloro-4-hydroxy-2-oxo-1-pyridin-3-ylcyclohexa-3,5-diene-1,3-dicarboxylate

C15H12ClNO6 — CID 174636744

IUPACdimethyl 6-chloro-4-hydroxy-2-oxo-1-pyridin-3-ylcyclohexa-3,5-diene-1,3-dicarboxylate
SMILESCOC(=O)C1=C(O)C=C(Cl)C(C(=O)OC)(c2cccnc2)C1=O
InChIInChI=1S/C15H12ClNO6/c1-22-13(20)11-9(18)6-10(16)15(12(11)19,14(21)23-2)8-4-3-5-17-7-8/h3-7,18H,1-2H3
InChIKeySLWSJIVCMFJHDT-UHFFFAOYSA-N
MW337.72 g/mol
LogP1.18
Rot. Bonds3

About dimethyl 6-chloro-4-hydroxy-2-oxo-1-pyridin-3-ylcyclohexa-3,5-diene-1,3-dicarboxylate

dimethyl 6-chloro-4-hydroxy-2-oxo-1-pyridin-3-ylcyclohexa-3,5-diene-1,3-dicarboxylate (PubChem CID 174636744) has the molecular formula C15H12ClNO6 and a molecular weight of 337.72 g/mol. Its IUPAC name is dimethyl 6-chloro-4-hydroxy-2-oxo-1-pyridin-3-ylcyclohexa-3,5-diene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-chloro-4-hydroxy-2-oxo-1-pyridin-3-ylcyclohexa-3,5-diene-1,3-dicarboxylate
PubChem CID174636744
Molecular FormulaC15H12ClNO6
Molecular Weight337.72 g/mol
Exact Mass337.04
IUPAC Namedimethyl 6-chloro-4-hydroxy-2-oxo-1-pyridin-3-ylcyclohexa-3,5-diene-1,3-dicarboxylate
SMILESCOC(=O)C1=C(O)C=C(Cl)C(C(=O)OC)(c2cccnc2)C1=O
InChIInChI=1S/C15H12ClNO6/c1-22-13(20)11-9(18)6-10(16)15(12(11)19,14(21)23-2)8-4-3-5-17-7-8/h3-7,18H,1-2H3
InChIKeySLWSJIVCMFJHDT-UHFFFAOYSA-N
XLogP1.18
TPSA102.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.72
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze dimethyl 6-chloro-4-hydroxy-2-oxo-1-pyridin-3-ylcyclohexa-3,5-diene-1,3-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 1-pyridin-3-ylcyclobutane-1-carboxylate
CID 116963934
methyl 3,3-difluoro-1-pyridin-3-ylcyclobutane-1-carboxylate
CID 118062001
(111C)methyl pyridine-3-carboxylate
CID 11309537
methyl 4,5-dioxo-2-pyridin-3-ylfuran-3-carboxylate
CID 116851727
CID 22254315
CID 22254315
N-(3-hydroxy-5-methyl-4-oxo-5-pyridin-3-ylfuran-2-yl)acetamide
CID 140834179
methyl 3-chloropyridine-4-carboxylate
CID 15324397
methyl 4-(2-pyridin-3-ylethynyl)benzoate
CID 15898469
methyl 3-chloro-5-fluoro-6-pyridin-3-yl-2-(trifluoromethyl)-1H-pyridine-2-carboxylate
CID 175041845
methyl 5-hydroxy-3-methyl-5-pyridin-3-yl-4H-pyrazole-1-carboxylate
CID 2933217
methyl 2-hydroxy-3-(2-methyl-3-oxo-3-pyridin-3-ylpropanoyl)benzoate
CID 19972521
2-methoxyethyl 4-chloropyridine-3-carboxylate
CID 115885964

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-chloro-4-hydroxy-2-oxo-1-pyridin-3-ylcyclohexa-3,5-diene-1,3-dicarboxylate?
The IUPAC name of dimethyl 6-chloro-4-hydroxy-2-oxo-1-pyridin-3-ylcyclohexa-3,5-diene-1,3-dicarboxylate (CID 174636744) is dimethyl 6-chloro-4-hydroxy-2-oxo-1-pyridin-3-ylcyclohexa-3,5-diene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-chloro-4-hydroxy-2-oxo-1-pyridin-3-ylcyclohexa-3,5-diene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 6-chloro-4-hydroxy-2-oxo-1-pyridin-3-ylcyclohexa-3,5-diene-1,3-dicarboxylate is COC(=O)C1=C(O)C=C(Cl)C(C(=O)OC)(c2cccnc2)C1=O.
What is the InChIKey of dimethyl 6-chloro-4-hydroxy-2-oxo-1-pyridin-3-ylcyclohexa-3,5-diene-1,3-dicarboxylate?
The InChIKey is SLWSJIVCMFJHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO6/c1-22-13(20)11-9(18)6-10(16)15(12(11)19,14(21)23-2)8-4-3-5-17-7-8/h3-7,18H,1-2H3.
What are the key properties of dimethyl 6-chloro-4-hydroxy-2-oxo-1-pyridin-3-ylcyclohexa-3,5-diene-1,3-dicarboxylate?
dimethyl 6-chloro-4-hydroxy-2-oxo-1-pyridin-3-ylcyclohexa-3,5-diene-1,3-dicarboxylate has a molecular weight of 337.72 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-chloro-4-hydroxy-2-oxo-1-pyridin-3-ylcyclohexa-3,5-diene-1,3-dicarboxylate is sourced from PubChem (CID 174636744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).