methyl 6-chloro-5-(3-hydroxypropyl)pyridine-3-carboxylate

C10H12ClNO3 — CID 150603991

IUPACmethyl 6-chloro-5-(3-hydroxypropyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(Cl)c(CCCO)c1
InChIInChI=1S/C10H12ClNO3/c1-15-10(14)8-5-7(3-2-4-13)9(11)12-6-8/h5-6,13H,2-4H2,1H3
InChIKeyISMHKRMBIDUADR-UHFFFAOYSA-N
MW229.66 g/mol
LogP1.45
Rot. Bonds4

About methyl 6-chloro-5-(3-hydroxypropyl)pyridine-3-carboxylate

methyl 6-chloro-5-(3-hydroxypropyl)pyridine-3-carboxylate (PubChem CID 150603991) has the molecular formula C10H12ClNO3 and a molecular weight of 229.66 g/mol. Its IUPAC name is methyl 6-chloro-5-(3-hydroxypropyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-5-(3-hydroxypropyl)pyridine-3-carboxylate
PubChem CID150603991
Molecular FormulaC10H12ClNO3
Molecular Weight229.66 g/mol
Exact Mass229.05
IUPAC Namemethyl 6-chloro-5-(3-hydroxypropyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(Cl)c(CCCO)c1
InChIInChI=1S/C10H12ClNO3/c1-15-10(14)8-5-7(3-2-4-13)9(11)12-6-8/h5-6,13H,2-4H2,1H3
InChIKeyISMHKRMBIDUADR-UHFFFAOYSA-N
XLogP1.45
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.66
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;methyl 6-chloro-5-methylpyridine-3-carboxylate
CID 170617619
methyl 6-chloro-5-(3-sulfanylprop-1-enyl)pyridine-3-carboxylate
CID 169455794
methyl 6-(hydroxymethyl)-5-methylpyridine-3-carboxylate
CID 127263097
methyl 3-fluoro-4-(7-hydroxyheptyl)benzoate
CID 67485379
4-(2-chloro-5-methoxycarbonylphenyl)butanoic acid
CID 167695064
3-(2-chloro-5-methoxycarbonyl-3-pyridinyl)-2,3-dihydroxypropanoic acid
CID 170824623
methyl 6-chloro-5-[1,2-dihydroxy-3-(methylamino)propyl]pyridine-3-carboxylate
CID 171858607
methyl 5-bromo-6-(hydroxymethyl)pyridine-3-carboxylate
CID 134206230
methyl 5-(2-hydroxyethyl)pyridine-3-carboxylate
CID 55266237
methyl 6-chloro-5-(2,3,6-trichlorophenyl)pyridine-3-carboxylate
CID 133087929
methyl 4-(3-chloropropyl)-3-methylbenzoate
CID 134635129
methyl 6-chloro-5-(3-cyanoprop-1-enyl)pyridine-3-carboxylate
CID 170800321

Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-5-(3-hydroxypropyl)pyridine-3-carboxylate?
The IUPAC name of methyl 6-chloro-5-(3-hydroxypropyl)pyridine-3-carboxylate (CID 150603991) is methyl 6-chloro-5-(3-hydroxypropyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-chloro-5-(3-hydroxypropyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 6-chloro-5-(3-hydroxypropyl)pyridine-3-carboxylate is COC(=O)c1cnc(Cl)c(CCCO)c1.
What is the InChIKey of methyl 6-chloro-5-(3-hydroxypropyl)pyridine-3-carboxylate?
The InChIKey is ISMHKRMBIDUADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO3/c1-15-10(14)8-5-7(3-2-4-13)9(11)12-6-8/h5-6,13H,2-4H2,1H3.
What are the key properties of methyl 6-chloro-5-(3-hydroxypropyl)pyridine-3-carboxylate?
methyl 6-chloro-5-(3-hydroxypropyl)pyridine-3-carboxylate has a molecular weight of 229.66 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-5-(3-hydroxypropyl)pyridine-3-carboxylate is sourced from PubChem (CID 150603991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).