5-(chloromethyl)-1,2-oxazole-4-carboxamide

C5H5ClN2O2 — CID 141029892

IUPAC5-(chloromethyl)-1,2-oxazole-4-carboxamide
SMILESNC(=O)c1cnoc1CCl
InChIInChI=1S/C5H5ClN2O2/c6-1-4-3(5(7)9)2-8-10-4/h2H,1H2,(H2,7,9)
InChIKeyRDEVBFDJZUJSQR-UHFFFAOYSA-N
MW160.56 g/mol
LogP0.51
Rot. Bonds2

About 5-(chloromethyl)-1,2-oxazole-4-carboxamide

5-(chloromethyl)-1,2-oxazole-4-carboxamide (PubChem CID 141029892) has the molecular formula C5H5ClN2O2 and a molecular weight of 160.56 g/mol. Its IUPAC name is 5-(chloromethyl)-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name5-(chloromethyl)-1,2-oxazole-4-carboxamide
PubChem CID141029892
Molecular FormulaC5H5ClN2O2
Molecular Weight160.56 g/mol
Exact Mass160.00
IUPAC Name5-(chloromethyl)-1,2-oxazole-4-carboxamide
SMILESNC(=O)c1cnoc1CCl
InChIInChI=1S/C5H5ClN2O2/c6-1-4-3(5(7)9)2-8-10-4/h2H,1H2,(H2,7,9)
InChIKeyRDEVBFDJZUJSQR-UHFFFAOYSA-N
XLogP0.51
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.56
LogP ≤ 50.51
H-Bond Donors ≤ 51
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 5-(chloromethyl)-1,2-oxazole-4-carboxamide?
The IUPAC name of 5-(chloromethyl)-1,2-oxazole-4-carboxamide (CID 141029892) is 5-(chloromethyl)-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 5-(chloromethyl)-1,2-oxazole-4-carboxamide?
The canonical SMILES for 5-(chloromethyl)-1,2-oxazole-4-carboxamide is NC(=O)c1cnoc1CCl.
What is the InChIKey of 5-(chloromethyl)-1,2-oxazole-4-carboxamide?
The InChIKey is RDEVBFDJZUJSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClN2O2/c6-1-4-3(5(7)9)2-8-10-4/h2H,1H2,(H2,7,9).
What are the key properties of 5-(chloromethyl)-1,2-oxazole-4-carboxamide?
5-(chloromethyl)-1,2-oxazole-4-carboxamide has a molecular weight of 160.56 g/mol, XLogP of 0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 141029892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).