methyl 2-(4-chlorobut-1-enyl)pyridine-4-carboxylate

C11H12ClNO2 — CID 170499563

IUPACmethyl 2-(4-chlorobut-1-enyl)pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(C=CCCCl)c1
InChIInChI=1S/C11H12ClNO2/c1-15-11(14)9-5-7-13-10(8-9)4-2-3-6-12/h2,4-5,7-8H,3,6H2,1H3
InChIKeyANVZKKCHSJKHCT-UHFFFAOYSA-N
MW225.68 g/mol
LogP2.51
Rot. Bonds4

About methyl 2-(4-chlorobut-1-enyl)pyridine-4-carboxylate

methyl 2-(4-chlorobut-1-enyl)pyridine-4-carboxylate (PubChem CID 170499563) has the molecular formula C11H12ClNO2 and a molecular weight of 225.68 g/mol. Its IUPAC name is methyl 2-(4-chlorobut-1-enyl)pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-chlorobut-1-enyl)pyridine-4-carboxylate
PubChem CID170499563
Molecular FormulaC11H12ClNO2
Molecular Weight225.68 g/mol
Exact Mass225.06
IUPAC Namemethyl 2-(4-chlorobut-1-enyl)pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(C=CCCCl)c1
InChIInChI=1S/C11H12ClNO2/c1-15-11(14)9-5-7-13-10(8-9)4-2-3-6-12/h2,4-5,7-8H,3,6H2,1H3
InChIKeyANVZKKCHSJKHCT-UHFFFAOYSA-N
XLogP2.51
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.68
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[2-(4-chlorobut-1-enyl)-4-pyridinyl]methanol
CID 170498910
methyl 6-(3-chloroprop-1-enyl)pyridine-3-carboxylate
CID 169477730
methyl 2-[(E)-2-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)ethenyl]pyridine-4-carboxylate
CID 129096077
methyl 2-[(E)-2-(1,4-dihydroxycyclohexyl)ethenyl]pyridine-4-carboxylate
CID 129095951
2-(4-acetylsulfanylbut-1-enyl)pyridine-4-carboxylic acid
CID 170480181
ethane;methyl 2-ethylpyridine-4-carboxylate
CID 144656237
methyl 4-(4-chlorobut-1-enyl)-1-methylimidazole-2-carboxylate
CID 170499480
methyl 2-(phosphanylamino)pyridine-4-carboxylate
CID 22084632
methyl 2-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-4-carboxylate
CID 170808373
methyl 2-[(1R)-1,2-dihydroxyethyl]pyridine-4-carboxylate
CID 162911096
methyl 2-(propanoylamino)pyridine-4-carboxylate
CID 67508364
methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate
CID 86661353

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorobut-1-enyl)pyridine-4-carboxylate?
The IUPAC name of methyl 2-(4-chlorobut-1-enyl)pyridine-4-carboxylate (CID 170499563) is methyl 2-(4-chlorobut-1-enyl)pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-(4-chlorobut-1-enyl)pyridine-4-carboxylate?
The canonical SMILES for methyl 2-(4-chlorobut-1-enyl)pyridine-4-carboxylate is COC(=O)c1ccnc(C=CCCCl)c1.
What is the InChIKey of methyl 2-(4-chlorobut-1-enyl)pyridine-4-carboxylate?
The InChIKey is ANVZKKCHSJKHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO2/c1-15-11(14)9-5-7-13-10(8-9)4-2-3-6-12/h2,4-5,7-8H,3,6H2,1H3.
What are the key properties of methyl 2-(4-chlorobut-1-enyl)pyridine-4-carboxylate?
methyl 2-(4-chlorobut-1-enyl)pyridine-4-carboxylate has a molecular weight of 225.68 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorobut-1-enyl)pyridine-4-carboxylate is sourced from PubChem (CID 170499563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).