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

C8H10ClNO2 — CID 59846570

IUPAC1-(2-chloro-3-pyridinyl)propane-1,3-diol
SMILESOCCC(O)c1cccnc1Cl
InChIInChI=1S/C8H10ClNO2/c9-8-6(2-1-4-10-8)7(12)3-5-11/h1-2,4,7,11-12H,3,5H2
InChIKeyUOMNTRYDKIYTMR-UHFFFAOYSA-N
MW187.63 g/mol
LogP1.15
Rot. Bonds3

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

1-(2-chloro-3-pyridinyl)propane-1,3-diol (PubChem CID 59846570) has the molecular formula C8H10ClNO2 and a molecular weight of 187.63 g/mol. Its IUPAC name is 1-(2-chloro-3-pyridinyl)propane-1,3-diol.

Molecular Properties

Compound Name1-(2-chloro-3-pyridinyl)propane-1,3-diol
PubChem CID59846570
Molecular FormulaC8H10ClNO2
Molecular Weight187.63 g/mol
Exact Mass187.04
IUPAC Name1-(2-chloro-3-pyridinyl)propane-1,3-diol
SMILESOCCC(O)c1cccnc1Cl
InChIInChI=1S/C8H10ClNO2/c9-8-6(2-1-4-10-8)7(12)3-5-11/h1-2,4,7,11-12H,3,5H2
InChIKeyUOMNTRYDKIYTMR-UHFFFAOYSA-N
XLogP1.15
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.63
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-pyridinyl)propane-1,3-diol?
The IUPAC name of 1-(2-chloro-3-pyridinyl)propane-1,3-diol (CID 59846570) is 1-(2-chloro-3-pyridinyl)propane-1,3-diol.
What is the SMILES notation for 1-(2-chloro-3-pyridinyl)propane-1,3-diol?
The canonical SMILES for 1-(2-chloro-3-pyridinyl)propane-1,3-diol is OCCC(O)c1cccnc1Cl.
What is the InChIKey of 1-(2-chloro-3-pyridinyl)propane-1,3-diol?
The InChIKey is UOMNTRYDKIYTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClNO2/c9-8-6(2-1-4-10-8)7(12)3-5-11/h1-2,4,7,11-12H,3,5H2.
What are the key properties of 1-(2-chloro-3-pyridinyl)propane-1,3-diol?
1-(2-chloro-3-pyridinyl)propane-1,3-diol has a molecular weight of 187.63 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-pyridinyl)propane-1,3-diol is sourced from PubChem (CID 59846570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).