4-(chloromethyl)-1,2-oxazole-3-carboxamide

C5H5ClN2O2 — CID 154461621

IUPAC4-(chloromethyl)-1,2-oxazole-3-carboxamide
SMILESNC(=O)c1nocc1CCl
InChIInChI=1S/C5H5ClN2O2/c6-1-3-2-10-8-4(3)5(7)9/h2H,1H2,(H2,7,9)
InChIKeyCCGGFMORQHNITL-UHFFFAOYSA-N
MW160.56 g/mol
LogP0.51
Rot. Bonds2

About 4-(chloromethyl)-1,2-oxazole-3-carboxamide

4-(chloromethyl)-1,2-oxazole-3-carboxamide (PubChem CID 154461621) has the molecular formula C5H5ClN2O2 and a molecular weight of 160.56 g/mol. Its IUPAC name is 4-(chloromethyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name4-(chloromethyl)-1,2-oxazole-3-carboxamide
PubChem CID154461621
Molecular FormulaC5H5ClN2O2
Molecular Weight160.56 g/mol
Exact Mass160.00
IUPAC Name4-(chloromethyl)-1,2-oxazole-3-carboxamide
SMILESNC(=O)c1nocc1CCl
InChIInChI=1S/C5H5ClN2O2/c6-1-3-2-10-8-4(3)5(7)9/h2H,1H2,(H2,7,9)
InChIKeyCCGGFMORQHNITL-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 4-(chloromethyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of 4-(chloromethyl)-1,2-oxazole-3-carboxamide (CID 154461621) is 4-(chloromethyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 4-(chloromethyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for 4-(chloromethyl)-1,2-oxazole-3-carboxamide is NC(=O)c1nocc1CCl.
What is the InChIKey of 4-(chloromethyl)-1,2-oxazole-3-carboxamide?
The InChIKey is CCGGFMORQHNITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClN2O2/c6-1-3-2-10-8-4(3)5(7)9/h2H,1H2,(H2,7,9).
What are the key properties of 4-(chloromethyl)-1,2-oxazole-3-carboxamide?
4-(chloromethyl)-1,2-oxazole-3-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 4-(chloromethyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 154461621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).