4-(chloromethyl)-3,5-dimethyl-1,2-oxazole chloride

C6H8Cl2NO- — CID 22500933

IUPAC4-(chloromethyl)-3,5-dimethyl-1,2-oxazole chloride
SMILESCc1noc(C)c1CCl.[Cl-]
InChIInChI=1S/C6H8ClNO.ClH/c1-4-6(3-7)5(2)9-8-4;/h3H2,1-2H3;1H/p-1
InChIKeyIGRSRHOUFGYUGB-UHFFFAOYSA-M
MW181.04 g/mol
LogP-0.97
Rot. Bonds1

About 4-(chloromethyl)-3,5-dimethyl-1,2-oxazole chloride

4-(chloromethyl)-3,5-dimethyl-1,2-oxazole chloride (PubChem CID 22500933) has the molecular formula C6H8Cl2NO- and a molecular weight of 181.04 g/mol. Its IUPAC name is 4-(chloromethyl)-3,5-dimethyl-1,2-oxazole chloride.

Molecular Properties

Compound Name4-(chloromethyl)-3,5-dimethyl-1,2-oxazole chloride
PubChem CID22500933
Molecular FormulaC6H8Cl2NO-
Molecular Weight181.04 g/mol
Exact Mass180.00
IUPAC Name4-(chloromethyl)-3,5-dimethyl-1,2-oxazole chloride
SMILESCc1noc(C)c1CCl.[Cl-]
InChIInChI=1S/C6H8ClNO.ClH/c1-4-6(3-7)5(2)9-8-4;/h3H2,1-2H3;1H/p-1
InChIKeyIGRSRHOUFGYUGB-UHFFFAOYSA-M
XLogP-0.97
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.04
LogP ≤ 5-0.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(chloromethyl)-3,5-dimethyl-1,2-oxazole chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3,5-dimethyl-1,2-oxazol-4-yl)methanethiol
CID 2507881
4-(3,3-dimethylbutyl)-3,5-dimethyl-1,2-oxazole
CID 59539646
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]ethanamine
CID 28780717
3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methylpropan-1-amine
CID 23006357
4,6-dichloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,3,5-triazin-2-amine
CID 79237881
4-(chloromethyl)-5-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1,2-oxazole
CID 146272852
methyl 4-(chloromethyl)-5-methyl-1,2-oxazole-3-carboxylate
CID 50896490
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]guanidine
CID 78989893
(3,5-dimethyl-1,2-oxazol-4-yl)methylcyanamide
CID 79242568
4-(2,2-dimethylpropylsulfanylmethyl)-3,5-dimethyl-1,2-oxazole
CID 21060320
N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]ethane-1,2-diamine
CID 60887968
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]ethanol
CID 28833064

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-3,5-dimethyl-1,2-oxazole chloride?
The IUPAC name of 4-(chloromethyl)-3,5-dimethyl-1,2-oxazole chloride (CID 22500933) is 4-(chloromethyl)-3,5-dimethyl-1,2-oxazole chloride.
What is the SMILES notation for 4-(chloromethyl)-3,5-dimethyl-1,2-oxazole chloride?
The canonical SMILES for 4-(chloromethyl)-3,5-dimethyl-1,2-oxazole chloride is Cc1noc(C)c1CCl.[Cl-].
What is the InChIKey of 4-(chloromethyl)-3,5-dimethyl-1,2-oxazole chloride?
The InChIKey is IGRSRHOUFGYUGB-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H8ClNO.ClH/c1-4-6(3-7)5(2)9-8-4;/h3H2,1-2H3;1H/p-1.
What are the key properties of 4-(chloromethyl)-3,5-dimethyl-1,2-oxazole chloride?
4-(chloromethyl)-3,5-dimethyl-1,2-oxazole chloride has a molecular weight of 181.04 g/mol, XLogP of -0.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-3,5-dimethyl-1,2-oxazole chloride is sourced from PubChem (CID 22500933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).