methyl 2-chloro-5-(4-chloro-1,2-dihydroxybutyl)pyridine-3-carboxylate

C11H13Cl2NO4 — CID 171894463

IUPACmethyl 2-chloro-5-(4-chloro-1,2-dihydroxybutyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C(O)C(O)CCCl)cnc1Cl
InChIInChI=1S/C11H13Cl2NO4/c1-18-11(17)7-4-6(5-14-10(7)13)9(16)8(15)2-3-12/h4-5,8-9,15-16H,2-3H2,1H3
InChIKeyNJCUSFOONAXINB-UHFFFAOYSA-N
MW294.13 g/mol
LogP1.54
Rot. Bonds5

About methyl 2-chloro-5-(4-chloro-1,2-dihydroxybutyl)pyridine-3-carboxylate

methyl 2-chloro-5-(4-chloro-1,2-dihydroxybutyl)pyridine-3-carboxylate (PubChem CID 171894463) has the molecular formula C11H13Cl2NO4 and a molecular weight of 294.13 g/mol. Its IUPAC name is methyl 2-chloro-5-(4-chloro-1,2-dihydroxybutyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-5-(4-chloro-1,2-dihydroxybutyl)pyridine-3-carboxylate
PubChem CID171894463
Molecular FormulaC11H13Cl2NO4
Molecular Weight294.13 g/mol
Exact Mass293.02
IUPAC Namemethyl 2-chloro-5-(4-chloro-1,2-dihydroxybutyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C(O)C(O)CCCl)cnc1Cl
InChIInChI=1S/C11H13Cl2NO4/c1-18-11(17)7-4-6(5-14-10(7)13)9(16)8(15)2-3-12/h4-5,8-9,15-16H,2-3H2,1H3
InChIKeyNJCUSFOONAXINB-UHFFFAOYSA-N
XLogP1.54
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.13
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-chloro-4-(4-chloro-1,2-dihydroxybutyl)benzoate
CID 171894353
methyl 2-amino-5-(1,2-dihydroxy-4-sulfanylbutyl)pyridine-3-carboxylate
CID 171874724
5-(4-amino-1,2-dihydroxybutyl)-2-chloropyridine-3-carboxylic acid
CID 171881681
methyl 2-amino-5-(4-amino-1,2-dihydroxy-4-oxobutyl)pyridine-3-carboxylate
CID 171899806
methyl 5-(4-acetamido-1,2-dihydroxybutyl)-2-aminopyridine-3-carboxylate
CID 171883681
methyl 2-chloro-5-(1,2,4-trihydroxybutyl)benzoate
CID 171872848
methyl 5-(3-bromo-1,2-dihydroxypropyl)-2-fluoropyridine-3-carboxylate
CID 171860646
4-chloro-1-(2-methylpyrimidin-5-yl)butane-1,2-diol
CID 171893246
methyl 6-(4-chloro-1,2-dihydroxybutyl)pyridine-3-carboxylate
CID 171894263
methyl 5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-fluoropyridine-3-carboxylate
CID 170822598
5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-chloropyridine-3-carboxylic acid
CID 170822358
4-chloro-1-(6-chloro-3-pyridinyl)butane-1,2-diol
CID 171893265

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-(4-chloro-1,2-dihydroxybutyl)pyridine-3-carboxylate?
The IUPAC name of methyl 2-chloro-5-(4-chloro-1,2-dihydroxybutyl)pyridine-3-carboxylate (CID 171894463) is methyl 2-chloro-5-(4-chloro-1,2-dihydroxybutyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-chloro-5-(4-chloro-1,2-dihydroxybutyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 2-chloro-5-(4-chloro-1,2-dihydroxybutyl)pyridine-3-carboxylate is COC(=O)c1cc(C(O)C(O)CCCl)cnc1Cl.
What is the InChIKey of methyl 2-chloro-5-(4-chloro-1,2-dihydroxybutyl)pyridine-3-carboxylate?
The InChIKey is NJCUSFOONAXINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2NO4/c1-18-11(17)7-4-6(5-14-10(7)13)9(16)8(15)2-3-12/h4-5,8-9,15-16H,2-3H2,1H3.
What are the key properties of methyl 2-chloro-5-(4-chloro-1,2-dihydroxybutyl)pyridine-3-carboxylate?
methyl 2-chloro-5-(4-chloro-1,2-dihydroxybutyl)pyridine-3-carboxylate has a molecular weight of 294.13 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-(4-chloro-1,2-dihydroxybutyl)pyridine-3-carboxylate is sourced from PubChem (CID 171894463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).