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

C9H14ClNO — CID 131081482

IUPAC5-(chloromethyl)-4-methyl-2-(2-methylpropyl)-1,3-oxazole
SMILESCc1nc(CC(C)C)oc1CCl
InChIInChI=1S/C9H14ClNO/c1-6(2)4-9-11-7(3)8(5-10)12-9/h6H,4-5H2,1-3H3
InChIKeyWZEHPGKNBUEXKG-UHFFFAOYSA-N
MW187.67 g/mol
LogP2.92
Rot. Bonds3

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

5-(chloromethyl)-4-methyl-2-(2-methylpropyl)-1,3-oxazole (PubChem CID 131081482) has the molecular formula C9H14ClNO and a molecular weight of 187.67 g/mol. Its IUPAC name is 5-(chloromethyl)-4-methyl-2-(2-methylpropyl)-1,3-oxazole.

Molecular Properties

Compound Name5-(chloromethyl)-4-methyl-2-(2-methylpropyl)-1,3-oxazole
PubChem CID131081482
Molecular FormulaC9H14ClNO
Molecular Weight187.67 g/mol
Exact Mass187.08
IUPAC Name5-(chloromethyl)-4-methyl-2-(2-methylpropyl)-1,3-oxazole
SMILESCc1nc(CC(C)C)oc1CCl
InChIInChI=1S/C9H14ClNO/c1-6(2)4-9-11-7(3)8(5-10)12-9/h6H,4-5H2,1-3H3
InChIKeyWZEHPGKNBUEXKG-UHFFFAOYSA-N
XLogP2.92
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.67
LogP ≤ 52.92
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)-5-(2-methylpropyl)-1,3,4-oxadiazole
CID 53440894
3-[4-methyl-5-(2-methylpropyl)-1,3-oxazol-2-yl]propanoic acid
CID 105464994
5-(chloromethyl)-4-methyl-2-(oxolan-3-ylmethyl)-1,3-oxazole
CID 130900973
[5-methyl-2-(2-methylpropyl)-1,3-oxazol-4-yl]methanamine
CID 82503114
[2-(aminomethyl)-4-methyl-1,3-oxazol-5-yl]methanamine
CID 68802787
5-(chloromethyl)-2-(2-ethylfuran-3-yl)-4-methyl-1,3-oxazole
CID 130917849
5-(chloromethyl)-4-methyl-2-(1-methylcyclopentyl)-1,3-oxazole
CID 130856161
5-(chloromethyl)-2-(4-chlorophenyl)-4-methyl-1,3-oxazole
CID 14801704
5-chloro-2-(2-methylpropyl)-[1,3]oxazolo[5,4-b]pyridine
CID 84678071
[5-(2-methylpropyl)-4-propan-2-yl-1,3-oxazol-2-yl]methanamine
CID 82399380
2-(5-ethyl-4-methyl-1,3-oxazol-2-yl)acetonitrile
CID 82417474
(2-ethyl-4-methyl-1,3-oxazol-5-yl)methanamine;hydrochloride
CID 119031976

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-4-methyl-2-(2-methylpropyl)-1,3-oxazole?
The IUPAC name of 5-(chloromethyl)-4-methyl-2-(2-methylpropyl)-1,3-oxazole (CID 131081482) is 5-(chloromethyl)-4-methyl-2-(2-methylpropyl)-1,3-oxazole.
What is the SMILES notation for 5-(chloromethyl)-4-methyl-2-(2-methylpropyl)-1,3-oxazole?
The canonical SMILES for 5-(chloromethyl)-4-methyl-2-(2-methylpropyl)-1,3-oxazole is Cc1nc(CC(C)C)oc1CCl.
What is the InChIKey of 5-(chloromethyl)-4-methyl-2-(2-methylpropyl)-1,3-oxazole?
The InChIKey is WZEHPGKNBUEXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClNO/c1-6(2)4-9-11-7(3)8(5-10)12-9/h6H,4-5H2,1-3H3.
What are the key properties of 5-(chloromethyl)-4-methyl-2-(2-methylpropyl)-1,3-oxazole?
5-(chloromethyl)-4-methyl-2-(2-methylpropyl)-1,3-oxazole has a molecular weight of 187.67 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-4-methyl-2-(2-methylpropyl)-1,3-oxazole is sourced from PubChem (CID 131081482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).