methyl 6-(4-chloro-1,2-dihydroxybutyl)pyridine-3-carboxylate

C11H14ClNO4 — CID 171894263

IUPACmethyl 6-(4-chloro-1,2-dihydroxybutyl)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(O)C(O)CCCl)nc1
InChIInChI=1S/C11H14ClNO4/c1-17-11(16)7-2-3-8(13-6-7)10(15)9(14)4-5-12/h2-3,6,9-10,14-15H,4-5H2,1H3
InChIKeyBWJIKGXBXXLOKP-UHFFFAOYSA-N
MW259.69 g/mol
LogP0.89
Rot. Bonds5

About methyl 6-(4-chloro-1,2-dihydroxybutyl)pyridine-3-carboxylate

methyl 6-(4-chloro-1,2-dihydroxybutyl)pyridine-3-carboxylate (PubChem CID 171894263) has the molecular formula C11H14ClNO4 and a molecular weight of 259.69 g/mol. Its IUPAC name is methyl 6-(4-chloro-1,2-dihydroxybutyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4-chloro-1,2-dihydroxybutyl)pyridine-3-carboxylate
PubChem CID171894263
Molecular FormulaC11H14ClNO4
Molecular Weight259.69 g/mol
Exact Mass259.06
IUPAC Namemethyl 6-(4-chloro-1,2-dihydroxybutyl)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(O)C(O)CCCl)nc1
InChIInChI=1S/C11H14ClNO4/c1-17-11(16)7-2-3-8(13-6-7)10(15)9(14)4-5-12/h2-3,6,9-10,14-15H,4-5H2,1H3
InChIKeyBWJIKGXBXXLOKP-UHFFFAOYSA-N
XLogP0.89
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.69
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-(1-hydroxy-2-methylpropyl)pyridine-3-carboxylate
CID 146650272
methyl 6-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyridine-3-carboxylate
CID 171885304
methyl 6-(dibromomethyl)pyridine-3-carboxylate;hydrochloride
CID 146048625
methyl 3-(4-chloro-1,2-dihydroxybutyl)-4-fluorobenzoate
CID 171894350
methyl 6-(chloromethyl)pyridine-3-carboxylate
CID 15331516
methyl 2-chloro-5-(4-chloro-1,2-dihydroxybutyl)pyridine-3-carboxylate
CID 171894463
methyl 6-[(R)-bromo(phenyl)methyl]pyridine-3-carboxylate
CID 99864587
methyl 5-(4-chloro-1,2-dihydroxybutyl)thiophene-2-carboxylate
CID 171893656
methyl 6-(5-amino-2-pyridinyl)pyridine-3-carboxylate
CID 10633160
methyl 6-(3-chloroprop-1-enyl)pyridine-3-carboxylate
CID 169477730
2-O-ethyl 5-O-methyl pyridine-2,5-dicarboxylate
CID 152564133
methyl 2-chloro-4-(4-chloro-1,2-dihydroxybutyl)benzoate
CID 171894353

Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-chloro-1,2-dihydroxybutyl)pyridine-3-carboxylate?
The IUPAC name of methyl 6-(4-chloro-1,2-dihydroxybutyl)pyridine-3-carboxylate (CID 171894263) is methyl 6-(4-chloro-1,2-dihydroxybutyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-(4-chloro-1,2-dihydroxybutyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 6-(4-chloro-1,2-dihydroxybutyl)pyridine-3-carboxylate is COC(=O)c1ccc(C(O)C(O)CCCl)nc1.
What is the InChIKey of methyl 6-(4-chloro-1,2-dihydroxybutyl)pyridine-3-carboxylate?
The InChIKey is BWJIKGXBXXLOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO4/c1-17-11(16)7-2-3-8(13-6-7)10(15)9(14)4-5-12/h2-3,6,9-10,14-15H,4-5H2,1H3.
What are the key properties of methyl 6-(4-chloro-1,2-dihydroxybutyl)pyridine-3-carboxylate?
methyl 6-(4-chloro-1,2-dihydroxybutyl)pyridine-3-carboxylate has a molecular weight of 259.69 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-chloro-1,2-dihydroxybutyl)pyridine-3-carboxylate is sourced from PubChem (CID 171894263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).