methyl 6-chloro-5-(2-ethoxycarbonyl-3-hydroxyprop-2-enyl)pyridine-2-carboxylate

C13H14ClNO5 — CID 173140587

IUPACmethyl 6-chloro-5-(2-ethoxycarbonyl-3-hydroxyprop-2-enyl)pyridine-2-carboxylate
SMILESCCOC(=O)C(=CO)Cc1ccc(C(=O)OC)nc1Cl
InChIInChI=1S/C13H14ClNO5/c1-3-20-12(17)9(7-16)6-8-4-5-10(13(18)19-2)15-11(8)14/h4-5,7,16H,3,6H2,1-2H3
InChIKeyJTLQSTZSWHKNAF-UHFFFAOYSA-N
MW299.71 g/mol
LogP2.07
Rot. Bonds5

About methyl 6-chloro-5-(2-ethoxycarbonyl-3-hydroxyprop-2-enyl)pyridine-2-carboxylate

methyl 6-chloro-5-(2-ethoxycarbonyl-3-hydroxyprop-2-enyl)pyridine-2-carboxylate (PubChem CID 173140587) has the molecular formula C13H14ClNO5 and a molecular weight of 299.71 g/mol. Its IUPAC name is methyl 6-chloro-5-(2-ethoxycarbonyl-3-hydroxyprop-2-enyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-5-(2-ethoxycarbonyl-3-hydroxyprop-2-enyl)pyridine-2-carboxylate
PubChem CID173140587
Molecular FormulaC13H14ClNO5
Molecular Weight299.71 g/mol
Exact Mass299.06
IUPAC Namemethyl 6-chloro-5-(2-ethoxycarbonyl-3-hydroxyprop-2-enyl)pyridine-2-carboxylate
SMILESCCOC(=O)C(=CO)Cc1ccc(C(=O)OC)nc1Cl
InChIInChI=1S/C13H14ClNO5/c1-3-20-12(17)9(7-16)6-8-4-5-10(13(18)19-2)15-11(8)14/h4-5,7,16H,3,6H2,1-2H3
InChIKeyJTLQSTZSWHKNAF-UHFFFAOYSA-N
XLogP2.07
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.71
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-[(4-chlorophenyl)methyl]-3-hydroxyprop-2-enoate
CID 10083032
ethyl 6-chloro-5-fluoropyridine-2-carboxylate
CID 46311494
methyl 5-(fluoromethyl)-6-methylpyridine-2-carboxylate
CID 118048307
diethyl 2-[(4-chlorophenyl)methylidene]butanedioate
CID 85409409
methyl 6-chloro-5-[(E)-3-oxo-3-phenylprop-1-enyl]pyridine-2-carboxylate
CID 86580035
ethyl (E)-2-[(3,5-difluorophenyl)methyl]-3-hydroxyprop-2-enoate
CID 10377061
ethyl 6-amino-5-chloropyridine-2-carboxylate
CID 138112595
methyl 6-chloro-5-(2,4,6-trichlorophenyl)pyridine-2-carboxylate
CID 134636636
diethyl 3-chloro-1H-pyrrolo[2,3-b]pyridine-2,6-dicarboxylate
CID 130338818
ethyl 6-bromo-5-chloropyridine-2-carboxylate
CID 46311447
ethyl 2-[(4-chlorophenyl)methylidene]butanoate
CID 67451347
methyl 7-chloro-8-methylquinoline-2-carboxylate
CID 102941507

Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-5-(2-ethoxycarbonyl-3-hydroxyprop-2-enyl)pyridine-2-carboxylate?
The IUPAC name of methyl 6-chloro-5-(2-ethoxycarbonyl-3-hydroxyprop-2-enyl)pyridine-2-carboxylate (CID 173140587) is methyl 6-chloro-5-(2-ethoxycarbonyl-3-hydroxyprop-2-enyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-chloro-5-(2-ethoxycarbonyl-3-hydroxyprop-2-enyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 6-chloro-5-(2-ethoxycarbonyl-3-hydroxyprop-2-enyl)pyridine-2-carboxylate is CCOC(=O)C(=CO)Cc1ccc(C(=O)OC)nc1Cl.
What is the InChIKey of methyl 6-chloro-5-(2-ethoxycarbonyl-3-hydroxyprop-2-enyl)pyridine-2-carboxylate?
The InChIKey is JTLQSTZSWHKNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO5/c1-3-20-12(17)9(7-16)6-8-4-5-10(13(18)19-2)15-11(8)14/h4-5,7,16H,3,6H2,1-2H3.
What are the key properties of methyl 6-chloro-5-(2-ethoxycarbonyl-3-hydroxyprop-2-enyl)pyridine-2-carboxylate?
methyl 6-chloro-5-(2-ethoxycarbonyl-3-hydroxyprop-2-enyl)pyridine-2-carboxylate has a molecular weight of 299.71 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-5-(2-ethoxycarbonyl-3-hydroxyprop-2-enyl)pyridine-2-carboxylate is sourced from PubChem (CID 173140587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).