4-(chloromethyl)-5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazole

C12H16ClNO2 — CID 134284389

IUPAC4-(chloromethyl)-5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazole
SMILESClCc1c(C2CCOCC2)noc1C1CC1
InChIInChI=1S/C12H16ClNO2/c13-7-10-11(8-3-5-15-6-4-8)14-16-12(10)9-1-2-9/h8-9H,1-7H2
InChIKeyPEHXBLVLHQRLJW-UHFFFAOYSA-N
MW241.72 g/mol
LogP3.18
Rot. Bonds3

About 4-(chloromethyl)-5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazole

4-(chloromethyl)-5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazole (PubChem CID 134284389) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 4-(chloromethyl)-5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazole.

Molecular Properties

Compound Name4-(chloromethyl)-5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazole
PubChem CID134284389
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name4-(chloromethyl)-5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazole
SMILESClCc1c(C2CCOCC2)noc1C1CC1
InChIInChI=1S/C12H16ClNO2/c13-7-10-11(8-3-5-15-6-4-8)14-16-12(10)9-1-2-9/h8-9H,1-7H2
InChIKeyPEHXBLVLHQRLJW-UHFFFAOYSA-N
XLogP3.18
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(Chloromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 50988923
3-(Chloromethyl)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 80463255
3-(Chloromethyl)-5-cyclopropyl-4-methyl-1,2-oxazole
CID 80463498
4-(Chloromethyl)-5-cyclopropyl-3-[2-(trifluoromethyl)cyclopropyl]-1,2-oxazole
CID 67983775
4-(Chloromethyl)-5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazole
CID 68031386
4-(Chloromethyl)-5-cyclopropyl-3-((trans)-2-(trifluoromethyl)cyclohexyl)isoxazole
CID 86704396
4-(chloromethyl)-5-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazole
CID 89823343
4-(Chloromethyl)-5-cyclopropyl-3-[2-(trifluoromethoxy)cyclohexyl]-1,2-oxazole
CID 118422165
4-(Chloromethyl)-5-cyclopropyl-3-(4,4-difluoro-cyclohexyl)isoxazole
CID 121410831
4-(Chloromethyl)-5-cyclopropyl-3-(1,2-difluorocyclohexyl)-1,2-oxazole
CID 121418882
4-(Chloromethyl)-5-cyclopropyl-3-(2,3-difluorocyclohexyl)-1,2-oxazole
CID 121418885
4-(Chloromethyl)-5-cyclopropyl-3-((trans)-2-(trifluoromethyl)cyclopropyl)isoxazole
CID 130275163

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazole?
The IUPAC name of 4-(chloromethyl)-5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazole (CID 134284389) is 4-(chloromethyl)-5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazole.
What is the SMILES notation for 4-(chloromethyl)-5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazole?
The canonical SMILES for 4-(chloromethyl)-5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazole is ClCc1c(C2CCOCC2)noc1C1CC1.
What is the InChIKey of 4-(chloromethyl)-5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazole?
The InChIKey is PEHXBLVLHQRLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c13-7-10-11(8-3-5-15-6-4-8)14-16-12(10)9-1-2-9/h8-9H,1-7H2.
What are the key properties of 4-(chloromethyl)-5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazole?
4-(chloromethyl)-5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazole has a molecular weight of 241.72 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazole is sourced from PubChem (CID 134284389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).