methyl 3-(4-chlorobut-1-ynyl)pyridine-4-carboxylate

C11H10ClNO2 — CID 170468167

IUPACmethyl 3-(4-chlorobut-1-ynyl)pyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1C#CCCCl
InChIInChI=1S/C11H10ClNO2/c1-15-11(14)10-5-7-13-8-9(10)4-2-3-6-12/h5,7-8H,3,6H2,1H3
InChIKeyFOTQCZLCBOTFEM-UHFFFAOYSA-N
MW223.66 g/mol
LogP1.85
Rot. Bonds2

About methyl 3-(4-chlorobut-1-ynyl)pyridine-4-carboxylate

methyl 3-(4-chlorobut-1-ynyl)pyridine-4-carboxylate (PubChem CID 170468167) has the molecular formula C11H10ClNO2 and a molecular weight of 223.66 g/mol. Its IUPAC name is methyl 3-(4-chlorobut-1-ynyl)pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-chlorobut-1-ynyl)pyridine-4-carboxylate
PubChem CID170468167
Molecular FormulaC11H10ClNO2
Molecular Weight223.66 g/mol
Exact Mass223.04
IUPAC Namemethyl 3-(4-chlorobut-1-ynyl)pyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1C#CCCCl
InChIInChI=1S/C11H10ClNO2/c1-15-11(14)10-5-7-13-8-9(10)4-2-3-6-12/h5,7-8H,3,6H2,1H3
InChIKeyFOTQCZLCBOTFEM-UHFFFAOYSA-N
XLogP1.85
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.66
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-chlorobut-1-ynyl)pyridine-2-carboxylate
CID 170468152
methyl 3-chloropyridine-4-carboxylate
CID 15324397
methyl 2-chloro-5-(4-chlorobut-1-ynyl)benzoate
CID 170468240
3-(4-hydroxybut-1-ynyl)pyridine-4-carboxamide
CID 66482048
3-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)pyridine-4-carboxamide
CID 66482239
methyl 4-(4-chlorobut-1-ynyl)-3-fluorobenzoate
CID 170468243
methyl 3-carbonochloridoylpyridine-4-carboxylate;hydrochloride
CID 88617430
3-(4-hydroxybut-1-ynyl)-N-(2-methylsulfonylethyl)pyridine-4-carboxamide
CID 66483043
N,N-diethyl-3-(4-hydroxybut-1-ynyl)pyridine-4-carboxamide
CID 66484764
methyl 3-isocyanatopyridine-4-carboxylate
CID 46909403
3-(4-hydroxybut-1-ynyl)-N-(2,2,3,3-tetramethylcyclopropyl)pyridine-4-carboxamide
CID 79360832
3-(4-hydroxybut-1-ynyl)-N-(1-methoxypropan-2-yl)-N-methylpyridine-4-carboxamide
CID 66484600

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chlorobut-1-ynyl)pyridine-4-carboxylate?
The IUPAC name of methyl 3-(4-chlorobut-1-ynyl)pyridine-4-carboxylate (CID 170468167) is methyl 3-(4-chlorobut-1-ynyl)pyridine-4-carboxylate.
What is the SMILES notation for methyl 3-(4-chlorobut-1-ynyl)pyridine-4-carboxylate?
The canonical SMILES for methyl 3-(4-chlorobut-1-ynyl)pyridine-4-carboxylate is COC(=O)c1ccncc1C#CCCCl.
What is the InChIKey of methyl 3-(4-chlorobut-1-ynyl)pyridine-4-carboxylate?
The InChIKey is FOTQCZLCBOTFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO2/c1-15-11(14)10-5-7-13-8-9(10)4-2-3-6-12/h5,7-8H,3,6H2,1H3.
What are the key properties of methyl 3-(4-chlorobut-1-ynyl)pyridine-4-carboxylate?
methyl 3-(4-chlorobut-1-ynyl)pyridine-4-carboxylate has a molecular weight of 223.66 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chlorobut-1-ynyl)pyridine-4-carboxylate is sourced from PubChem (CID 170468167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).