2-(chloromethyl)-4-methyl-4,5-dihydro-1,3-oxazole

C5H8ClNO — CID 55298503

IUPAC2-(chloromethyl)-4-methyl-4,5-dihydro-1,3-oxazole
SMILESCC1COC(CCl)=N1
InChIInChI=1S/C5H8ClNO/c1-4-3-8-5(2-6)7-4/h4H,2-3H2,1H3
InChIKeyTYYCXOVEVABBOO-UHFFFAOYSA-N
MW133.58 g/mol
LogP1.04
Rot. Bonds1

About 2-(chloromethyl)-4-methyl-4,5-dihydro-1,3-oxazole

2-(chloromethyl)-4-methyl-4,5-dihydro-1,3-oxazole (PubChem CID 55298503) has the molecular formula C5H8ClNO and a molecular weight of 133.58 g/mol. Its IUPAC name is 2-(chloromethyl)-4-methyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name2-(chloromethyl)-4-methyl-4,5-dihydro-1,3-oxazole
PubChem CID55298503
Molecular FormulaC5H8ClNO
Molecular Weight133.58 g/mol
Exact Mass133.03
IUPAC Name2-(chloromethyl)-4-methyl-4,5-dihydro-1,3-oxazole
SMILESCC1COC(CCl)=N1
InChIInChI=1S/C5H8ClNO/c1-4-3-8-5(2-6)7-4/h4H,2-3H2,1H3
InChIKeyTYYCXOVEVABBOO-UHFFFAOYSA-N
XLogP1.04
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.58
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(Chloromethyl)-4,4-dimethyl-4,5-dihydro-1,3-oxazole
CID 10240954
2-(Chloromethyl)-4,5-dihydro-1,3-oxazole
CID 18402773
Oxazole, 2-(1-chloroethyl)-4,5-dihydro-4,4-dimethyl-
CID 10773276
(4S)-2-(chloromethyl)-4-(propan-2-yl)-4,5-dihydro-1,3-oxazole
CID 11240657
(4S)-2-(dichloromethyl)-4-(fluoromethyl)-4,5-dihydro-1,3-oxazole
CID 144945169
lithium 2-(chloromethyl)-4,4-dimethyl-5H-1,3-oxazole
CID 15531439
4-Chloro-2-methyl-4,5-dihydro-1,3-oxazole
CID 17803965
2-(1-Chloroethyl)-4,5-dihydro-1,3-oxazole
CID 20154032
5-(Chloromethyl)-2-methyl-4,5-dihydro-1,3-oxazole
CID 21697981
2-(Chloromethyl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 22117965
(4R)-2-(chloromethyl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 54323504
2-(1-Chloroethyl)-4,5-dimethyl-4,5-dihydro-1,3-oxazole
CID 57195647

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-4-methyl-4,5-dihydro-1,3-oxazole?
The IUPAC name of 2-(chloromethyl)-4-methyl-4,5-dihydro-1,3-oxazole (CID 55298503) is 2-(chloromethyl)-4-methyl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 2-(chloromethyl)-4-methyl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 2-(chloromethyl)-4-methyl-4,5-dihydro-1,3-oxazole is CC1COC(CCl)=N1.
What is the InChIKey of 2-(chloromethyl)-4-methyl-4,5-dihydro-1,3-oxazole?
The InChIKey is TYYCXOVEVABBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8ClNO/c1-4-3-8-5(2-6)7-4/h4H,2-3H2,1H3.
What are the key properties of 2-(chloromethyl)-4-methyl-4,5-dihydro-1,3-oxazole?
2-(chloromethyl)-4-methyl-4,5-dihydro-1,3-oxazole has a molecular weight of 133.58 g/mol, XLogP of 1.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-methyl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 55298503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).