3-chloro-1-(4-methoxy-3-pyridinyl)propane-1,2-diol

C9H12ClNO3 — CID 171861827

IUPAC3-chloro-1-(4-methoxy-3-pyridinyl)propane-1,2-diol
SMILESCOc1ccncc1C(O)C(O)CCl
InChIInChI=1S/C9H12ClNO3/c1-14-8-2-3-11-5-6(8)9(13)7(12)4-10/h2-3,5,7,9,12-13H,4H2,1H3
InChIKeyHQIPYPNUFDOROO-UHFFFAOYSA-N
MW217.65 g/mol
LogP0.72
Rot. Bonds4

About 3-chloro-1-(4-methoxy-3-pyridinyl)propane-1,2-diol

3-chloro-1-(4-methoxy-3-pyridinyl)propane-1,2-diol (PubChem CID 171861827) has the molecular formula C9H12ClNO3 and a molecular weight of 217.65 g/mol. Its IUPAC name is 3-chloro-1-(4-methoxy-3-pyridinyl)propane-1,2-diol.

Molecular Properties

Compound Name3-chloro-1-(4-methoxy-3-pyridinyl)propane-1,2-diol
PubChem CID171861827
Molecular FormulaC9H12ClNO3
Molecular Weight217.65 g/mol
Exact Mass217.05
IUPAC Name3-chloro-1-(4-methoxy-3-pyridinyl)propane-1,2-diol
SMILESCOc1ccncc1C(O)C(O)CCl
InChIInChI=1S/C9H12ClNO3/c1-14-8-2-3-11-5-6(8)9(13)7(12)4-10/h2-3,5,7,9,12-13H,4H2,1H3
InChIKeyHQIPYPNUFDOROO-UHFFFAOYSA-N
XLogP0.72
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.65
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxy-3-pyridinyl)propane-1,2-diol
CID 130565658
ethyl 2,3-dihydroxy-3-(4-methoxy-3-pyridinyl)propanoate
CID 171865897
1-(4-methoxy-3-pyridinyl)-2-(propylamino)propan-1-ol
CID 178103278
(2S)-1-(4-methoxy-3-pyridinyl)-2-(propylamino)propan-1-ol
CID 178103113
3-chloro-1-(2,4,5-trimethoxyphenyl)propane-1,2-diol
CID 171863317
(4-methoxy-3-pyridinyl)-(2-methylcyclopropyl)methanol
CID 130565651
3-chloro-1-(2-fluoro-4,5-dimethoxyphenyl)propane-1,2-diol
CID 171863279
2-[3-(3-chloro-1,2-dihydroxypropyl)-4-methoxyphenyl]acetic acid
CID 171862925
3-chloro-1-[2-(dimethoxymethyl)phenyl]propane-1,2-diol
CID 171862593
methyl 3-(3-bromo-1,2-dihydroxypropyl)pyridine-4-carboxylate
CID 171860452
(2,5-dimethoxyphenyl)-(4-methyl-3-pyridinyl)methanol
CID 66272656
4-methoxy-3-propan-2-ylpyridine;3-propan-2-yl-4-propan-2-yloxypyridine
CID 177172347

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(4-methoxy-3-pyridinyl)propane-1,2-diol?
The IUPAC name of 3-chloro-1-(4-methoxy-3-pyridinyl)propane-1,2-diol (CID 171861827) is 3-chloro-1-(4-methoxy-3-pyridinyl)propane-1,2-diol.
What is the SMILES notation for 3-chloro-1-(4-methoxy-3-pyridinyl)propane-1,2-diol?
The canonical SMILES for 3-chloro-1-(4-methoxy-3-pyridinyl)propane-1,2-diol is COc1ccncc1C(O)C(O)CCl.
What is the InChIKey of 3-chloro-1-(4-methoxy-3-pyridinyl)propane-1,2-diol?
The InChIKey is HQIPYPNUFDOROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO3/c1-14-8-2-3-11-5-6(8)9(13)7(12)4-10/h2-3,5,7,9,12-13H,4H2,1H3.
What are the key properties of 3-chloro-1-(4-methoxy-3-pyridinyl)propane-1,2-diol?
3-chloro-1-(4-methoxy-3-pyridinyl)propane-1,2-diol has a molecular weight of 217.65 g/mol, XLogP of 0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(4-methoxy-3-pyridinyl)propane-1,2-diol is sourced from PubChem (CID 171861827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).