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

C5H5ClN2O2 — CID 91516447

IUPACN-(chloromethyl)-1,2-oxazole-3-carboxamide
SMILESO=C(NCCl)c1ccon1
InChIInChI=1S/C5H5ClN2O2/c6-3-7-5(9)4-1-2-10-8-4/h1-2H,3H2,(H,7,9)
InChIKeyXWBFBJOBVTULIN-UHFFFAOYSA-N
MW160.56 g/mol
LogP0.60
Rot. Bonds2

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

N-(chloromethyl)-1,2-oxazole-3-carboxamide (PubChem CID 91516447) has the molecular formula C5H5ClN2O2 and a molecular weight of 160.56 g/mol. Its IUPAC name is N-(chloromethyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(chloromethyl)-1,2-oxazole-3-carboxamide
PubChem CID91516447
Molecular FormulaC5H5ClN2O2
Molecular Weight160.56 g/mol
Exact Mass160.00
IUPAC NameN-(chloromethyl)-1,2-oxazole-3-carboxamide
SMILESO=C(NCCl)c1ccon1
InChIInChI=1S/C5H5ClN2O2/c6-3-7-5(9)4-1-2-10-8-4/h1-2H,3H2,(H,7,9)
InChIKeyXWBFBJOBVTULIN-UHFFFAOYSA-N
XLogP0.60
TPSA55.13 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 ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-2,2-dimethylpropyl)-1,2-oxazole-3-carboxamide
CID 115364627
N-(2,2-dimethylpropyl)-1,2-oxazole-3-carboxamide
CID 130679942
N-[2-(methylamino)ethyl]-1,2-oxazole-3-carboxamide
CID 62659468
N-(3-amino-2,2-dimethylpropyl)-1,2-oxazole-3-carboxamide
CID 83619403
N-[4-(chloromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 114299970
N-(3-methylbutyl)-1,2-oxazole-3-carboxamide
CID 110693766
N-[(1-hydroxycyclobutyl)methyl]-1,2-oxazole-3-carboxamide
CID 115643434
N-(4-chlorobutan-2-yl)-1,2-oxazole-3-carboxamide
CID 83187340
N-[(2-methyl-4-pyridinyl)methyl]-1,2-oxazole-3-carboxamide
CID 144967801
N-[[4-(2-aminoethyl)phenyl]methyl]-1,2-oxazole-3-carboxamide
CID 62502313
N-(4-amino-4-sulfanylidenebutyl)-1,2-oxazole-3-carboxamide
CID 62666020
N-(3-chloropyrazin-2-yl)-1,2-oxazole-3-carboxamide
CID 102989094

Frequently Asked Questions

What is the IUPAC name of N-(chloromethyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-(chloromethyl)-1,2-oxazole-3-carboxamide (CID 91516447) is N-(chloromethyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-(chloromethyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-(chloromethyl)-1,2-oxazole-3-carboxamide is O=C(NCCl)c1ccon1.
What is the InChIKey of N-(chloromethyl)-1,2-oxazole-3-carboxamide?
The InChIKey is XWBFBJOBVTULIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClN2O2/c6-3-7-5(9)4-1-2-10-8-4/h1-2H,3H2,(H,7,9).
What are the key properties of N-(chloromethyl)-1,2-oxazole-3-carboxamide?
N-(chloromethyl)-1,2-oxazole-3-carboxamide has a molecular weight of 160.56 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(chloromethyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 91516447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).