methyl 2-chloro-1-methyl-6-oxo-4-(1-phenylethenyl)pyridine-3-carboxylate

C16H14ClNO3 — CID 165386452

IUPACmethyl 2-chloro-1-methyl-6-oxo-4-(1-phenylethenyl)pyridine-3-carboxylate
SMILESC=C(c1ccccc1)c1cc(=O)n(C)c(Cl)c1C(=O)OC
InChIInChI=1S/C16H14ClNO3/c1-10(11-7-5-4-6-8-11)12-9-13(19)18(2)15(17)14(12)16(20)21-3/h4-9H,1H2,2-3H3
InChIKeyZILYJNVNGJIODB-UHFFFAOYSA-N
MW303.75 g/mol
LogP2.89
Rot. Bonds3

About methyl 2-chloro-1-methyl-6-oxo-4-(1-phenylethenyl)pyridine-3-carboxylate

methyl 2-chloro-1-methyl-6-oxo-4-(1-phenylethenyl)pyridine-3-carboxylate (PubChem CID 165386452) has the molecular formula C16H14ClNO3 and a molecular weight of 303.75 g/mol. Its IUPAC name is methyl 2-chloro-1-methyl-6-oxo-4-(1-phenylethenyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-1-methyl-6-oxo-4-(1-phenylethenyl)pyridine-3-carboxylate
PubChem CID165386452
Molecular FormulaC16H14ClNO3
Molecular Weight303.75 g/mol
Exact Mass303.07
IUPAC Namemethyl 2-chloro-1-methyl-6-oxo-4-(1-phenylethenyl)pyridine-3-carboxylate
SMILESC=C(c1ccccc1)c1cc(=O)n(C)c(Cl)c1C(=O)OC
InChIInChI=1S/C16H14ClNO3/c1-10(11-7-5-4-6-8-11)12-9-13(19)18(2)15(17)14(12)16(20)21-3/h4-9H,1H2,2-3H3
InChIKeyZILYJNVNGJIODB-UHFFFAOYSA-N
XLogP2.89
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 52.89
H-Bond Donors ≤ 50
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 methyl 2-chloro-1-methyl-6-oxo-4-(1-phenylethenyl)pyridine-3-carboxylate?
The IUPAC name of methyl 2-chloro-1-methyl-6-oxo-4-(1-phenylethenyl)pyridine-3-carboxylate (CID 165386452) is methyl 2-chloro-1-methyl-6-oxo-4-(1-phenylethenyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-chloro-1-methyl-6-oxo-4-(1-phenylethenyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 2-chloro-1-methyl-6-oxo-4-(1-phenylethenyl)pyridine-3-carboxylate is C=C(c1ccccc1)c1cc(=O)n(C)c(Cl)c1C(=O)OC.
What is the InChIKey of methyl 2-chloro-1-methyl-6-oxo-4-(1-phenylethenyl)pyridine-3-carboxylate?
The InChIKey is ZILYJNVNGJIODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO3/c1-10(11-7-5-4-6-8-11)12-9-13(19)18(2)15(17)14(12)16(20)21-3/h4-9H,1H2,2-3H3.
What are the key properties of methyl 2-chloro-1-methyl-6-oxo-4-(1-phenylethenyl)pyridine-3-carboxylate?
methyl 2-chloro-1-methyl-6-oxo-4-(1-phenylethenyl)pyridine-3-carboxylate has a molecular weight of 303.75 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-1-methyl-6-oxo-4-(1-phenylethenyl)pyridine-3-carboxylate is sourced from PubChem (CID 165386452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).