(5R)-5-(chloromethyl)-3-pyridin-4-yl-4,5-dihydro-1,2-oxazole

C9H9ClN2O — CID 99994109

IUPAC(5R)-5-(chloromethyl)-3-pyridin-4-yl-4,5-dihydro-1,2-oxazole
SMILESClC[C@H]1CC(c2ccncc2)=NO1
InChIInChI=1S/C9H9ClN2O/c10-6-8-5-9(12-13-8)7-1-3-11-4-2-7/h1-4,8H,5-6H2/t8-/m1/s1
InChIKeyUHVQWFKZZPAAAQ-MRVPVSSYSA-N
MW196.64 g/mol
LogP1.81
Rot. Bonds2

About (5R)-5-(chloromethyl)-3-pyridin-4-yl-4,5-dihydro-1,2-oxazole

(5R)-5-(chloromethyl)-3-pyridin-4-yl-4,5-dihydro-1,2-oxazole (PubChem CID 99994109) has the molecular formula C9H9ClN2O and a molecular weight of 196.64 g/mol. Its IUPAC name is (5R)-5-(chloromethyl)-3-pyridin-4-yl-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name(5R)-5-(chloromethyl)-3-pyridin-4-yl-4,5-dihydro-1,2-oxazole
PubChem CID99994109
Molecular FormulaC9H9ClN2O
Molecular Weight196.64 g/mol
Exact Mass196.04
IUPAC Name(5R)-5-(chloromethyl)-3-pyridin-4-yl-4,5-dihydro-1,2-oxazole
SMILESClC[C@H]1CC(c2ccncc2)=NO1
InChIInChI=1S/C9H9ClN2O/c10-6-8-5-9(12-13-8)7-1-3-11-4-2-7/h1-4,8H,5-6H2/t8-/m1/s1
InChIKeyUHVQWFKZZPAAAQ-MRVPVSSYSA-N
XLogP1.81
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.64
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-(chloromethyl)-3-pyridin-4-yl-4,5-dihydro-1,2-oxazole?
The IUPAC name of (5R)-5-(chloromethyl)-3-pyridin-4-yl-4,5-dihydro-1,2-oxazole (CID 99994109) is (5R)-5-(chloromethyl)-3-pyridin-4-yl-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for (5R)-5-(chloromethyl)-3-pyridin-4-yl-4,5-dihydro-1,2-oxazole?
The canonical SMILES for (5R)-5-(chloromethyl)-3-pyridin-4-yl-4,5-dihydro-1,2-oxazole is ClC[C@H]1CC(c2ccncc2)=NO1.
What is the InChIKey of (5R)-5-(chloromethyl)-3-pyridin-4-yl-4,5-dihydro-1,2-oxazole?
The InChIKey is UHVQWFKZZPAAAQ-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H9ClN2O/c10-6-8-5-9(12-13-8)7-1-3-11-4-2-7/h1-4,8H,5-6H2/t8-/m1/s1.
What are the key properties of (5R)-5-(chloromethyl)-3-pyridin-4-yl-4,5-dihydro-1,2-oxazole?
(5R)-5-(chloromethyl)-3-pyridin-4-yl-4,5-dihydro-1,2-oxazole has a molecular weight of 196.64 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(chloromethyl)-3-pyridin-4-yl-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 99994109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).