methyl 6-chloro-5-methyl-2-prop-2-enylpyridine-3-carboxylate

C11H12ClNO2 — CID 135150551

IUPACmethyl 6-chloro-5-methyl-2-prop-2-enylpyridine-3-carboxylate
SMILESC=CCc1nc(Cl)c(C)cc1C(=O)OC
InChIInChI=1S/C11H12ClNO2/c1-4-5-9-8(11(14)15-3)6-7(2)10(12)13-9/h4,6H,1,5H2,2-3H3
InChIKeyVSQRGEVJJHKHBR-UHFFFAOYSA-N
MW225.67 g/mol
LogP2.56
Rot. Bonds3

About methyl 6-chloro-5-methyl-2-prop-2-enylpyridine-3-carboxylate

methyl 6-chloro-5-methyl-2-prop-2-enylpyridine-3-carboxylate (PubChem CID 135150551) has the molecular formula C11H12ClNO2 and a molecular weight of 225.67 g/mol. Its IUPAC name is methyl 6-chloro-5-methyl-2-prop-2-enylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-5-methyl-2-prop-2-enylpyridine-3-carboxylate
PubChem CID135150551
Molecular FormulaC11H12ClNO2
Molecular Weight225.67 g/mol
Exact Mass225.06
IUPAC Namemethyl 6-chloro-5-methyl-2-prop-2-enylpyridine-3-carboxylate
SMILESC=CCc1nc(Cl)c(C)cc1C(=O)OC
InChIInChI=1S/C11H12ClNO2/c1-4-5-9-8(11(14)15-3)6-7(2)10(12)13-9/h4,6H,1,5H2,2-3H3
InChIKeyVSQRGEVJJHKHBR-UHFFFAOYSA-N
XLogP2.56
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.67
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-5-methyl-2-prop-2-enylpyridine-3-carboxylate?
The IUPAC name of methyl 6-chloro-5-methyl-2-prop-2-enylpyridine-3-carboxylate (CID 135150551) is methyl 6-chloro-5-methyl-2-prop-2-enylpyridine-3-carboxylate.
What is the SMILES notation for methyl 6-chloro-5-methyl-2-prop-2-enylpyridine-3-carboxylate?
The canonical SMILES for methyl 6-chloro-5-methyl-2-prop-2-enylpyridine-3-carboxylate is C=CCc1nc(Cl)c(C)cc1C(=O)OC.
What is the InChIKey of methyl 6-chloro-5-methyl-2-prop-2-enylpyridine-3-carboxylate?
The InChIKey is VSQRGEVJJHKHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO2/c1-4-5-9-8(11(14)15-3)6-7(2)10(12)13-9/h4,6H,1,5H2,2-3H3.
What are the key properties of methyl 6-chloro-5-methyl-2-prop-2-enylpyridine-3-carboxylate?
methyl 6-chloro-5-methyl-2-prop-2-enylpyridine-3-carboxylate has a molecular weight of 225.67 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-5-methyl-2-prop-2-enylpyridine-3-carboxylate is sourced from PubChem (CID 135150551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).