4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-1,2-oxazol-3-one

C10H9ClN2O2 — CID 86191712

IUPAC4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-1,2-oxazol-3-one
SMILESCc1o[nH]c(=O)c1Cc1ccc(Cl)nc1
InChIInChI=1S/C10H9ClN2O2/c1-6-8(10(14)13-15-6)4-7-2-3-9(11)12-5-7/h2-3,5H,4H2,1H3,(H,13,14)
InChIKeyPSQXBNSIFCEQSY-UHFFFAOYSA-N
MW224.65 g/mol
LogP1.92
Rot. Bonds2

About 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-1,2-oxazol-3-one

4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-1,2-oxazol-3-one (PubChem CID 86191712) has the molecular formula C10H9ClN2O2 and a molecular weight of 224.65 g/mol. Its IUPAC name is 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-1,2-oxazol-3-one.

Molecular Properties

Compound Name4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-1,2-oxazol-3-one
PubChem CID86191712
Molecular FormulaC10H9ClN2O2
Molecular Weight224.65 g/mol
Exact Mass224.04
IUPAC Name4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-1,2-oxazol-3-one
SMILESCc1o[nH]c(=O)c1Cc1ccc(Cl)nc1
InChIInChI=1S/C10H9ClN2O2/c1-6-8(10(14)13-15-6)4-7-2-3-9(11)12-5-7/h2-3,5H,4H2,1H3,(H,13,14)
InChIKeyPSQXBNSIFCEQSY-UHFFFAOYSA-N
XLogP1.92
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.65
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-4-(naphthalen-2-ylmethyl)-1,2-oxazol-3-one
CID 10243322
2-chloro-5-(iodomethyl)pyridine
CID 11149463
1-(6-chloro-3-pyridinyl)-N,N-dimethylmethanamine
CID 12056677
2-chloro-5-(methoxymethyl)pyridine
CID 19010921
2-chloro-5-[(6-methoxy-3-pyridinyl)methyl]pyridine
CID 139512366
2-[(6-chloro-3-pyridinyl)methyl]-1,4,5,6-tetrahydropyrimidin-5-amine;methanamine
CID 142093151
[4-(6-chloro-3-pyridinyl)-2-methylbutan-2-yl]-hydroxy-dimethylsilane
CID 89348103
2-chloro-5-(thiophen-2-ylmethyl)pyridine
CID 20981421
2-[(6-chloro-3-pyridinyl)methyl]-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 71590672
5-[(6-chloro-3-pyridinyl)methyl]-5-ethyl-2-methylidene-1,3-diazinane-4,6-dione
CID 89447707
2-[(6-chloro-3-pyridinyl)methyl]butanoic acid
CID 83067082
5-(tert-butylsulfonylmethyl)-2-chloropyridine
CID 158112279

Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-1,2-oxazol-3-one?
The IUPAC name of 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-1,2-oxazol-3-one (CID 86191712) is 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-1,2-oxazol-3-one.
What is the SMILES notation for 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-1,2-oxazol-3-one?
The canonical SMILES for 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-1,2-oxazol-3-one is Cc1o[nH]c(=O)c1Cc1ccc(Cl)nc1.
What is the InChIKey of 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-1,2-oxazol-3-one?
The InChIKey is PSQXBNSIFCEQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O2/c1-6-8(10(14)13-15-6)4-7-2-3-9(11)12-5-7/h2-3,5H,4H2,1H3,(H,13,14).
What are the key properties of 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-1,2-oxazol-3-one?
4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-1,2-oxazol-3-one has a molecular weight of 224.65 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-1,2-oxazol-3-one is sourced from PubChem (CID 86191712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).