3-methyl-5-(phenoxymethyl)-1,2-oxazol-2-ium perchlorate

C11H12ClNO6 — CID 135082041

IUPAC3-methyl-5-(phenoxymethyl)-1,2-oxazol-2-ium perchlorate
SMILESCc1cc(COc2ccccc2)o[nH+]1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C11H11NO2.ClHO4/c1-9-7-11(14-12-9)8-13-10-5-3-2-4-6-10;2-1(3,4)5/h2-7H,8H2,1H3;(H,2,3,4,5)
InChIKeyLYEKVVNNVAFFAT-UHFFFAOYSA-N
MW289.67 g/mol
LogP-2.77
Rot. Bonds3

About 3-methyl-5-(phenoxymethyl)-1,2-oxazol-2-ium perchlorate

3-methyl-5-(phenoxymethyl)-1,2-oxazol-2-ium perchlorate (PubChem CID 135082041) has the molecular formula C11H12ClNO6 and a molecular weight of 289.67 g/mol. Its IUPAC name is 3-methyl-5-(phenoxymethyl)-1,2-oxazol-2-ium perchlorate.

Molecular Properties

Compound Name3-methyl-5-(phenoxymethyl)-1,2-oxazol-2-ium perchlorate
PubChem CID135082041
Molecular FormulaC11H12ClNO6
Molecular Weight289.67 g/mol
Exact Mass289.04
IUPAC Name3-methyl-5-(phenoxymethyl)-1,2-oxazol-2-ium perchlorate
SMILESCc1cc(COc2ccccc2)o[nH+]1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C11H11NO2.ClHO4/c1-9-7-11(14-12-9)8-13-10-5-3-2-4-6-10;2-1(3,4)5/h2-7H,8H2,1H3;(H,2,3,4,5)
InChIKeyLYEKVVNNVAFFAT-UHFFFAOYSA-N
XLogP-2.77
TPSA128.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.67
LogP ≤ 5-2.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-methyl-3-(phenoxymethyl)-1,2-oxazol-2-ium perchlorate
CID 135082180
1,3,5-trimethyl-2,4,6-tris(phenoxymethyl)benzene
CID 139065941
1,3-dimethyl-5-(phenoxymethyl)benzene
CID 20649368
6-chloro-2-(phenoxymethyl)-1-benzofuran
CID 117179310
5-(phenoxymethyl)-3-phenyl-1,2-oxazole
CID 1480808
5-methyl-2-(phenoxymethyl)-1,3-benzoxazol-7-amine
CID 82095441
N'-(4-methylbenzoyl)-5-(phenoxymethyl)furan-2-carbohydrazide
CID 7979169
N-[[3-methyl-5-(phenoxymethyl)furan-2-yl]methyl]cyclopropanamine
CID 62453447
2-[(3-chlorophenoxy)methyl]-5-(phenoxymethyl)-1,3,4-oxadiazole
CID 110655988
2-methyl-N-[[5-methyl-4-(phenoxymethyl)furan-2-yl]methyl]propan-2-amine
CID 62454665
2-chloro-5-(phenoxymethyl)thiophene
CID 60655556
7-fluoro-2-(phenoxymethyl)-1-benzofuran
CID 117182764

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(phenoxymethyl)-1,2-oxazol-2-ium perchlorate?
The IUPAC name of 3-methyl-5-(phenoxymethyl)-1,2-oxazol-2-ium perchlorate (CID 135082041) is 3-methyl-5-(phenoxymethyl)-1,2-oxazol-2-ium perchlorate.
What is the SMILES notation for 3-methyl-5-(phenoxymethyl)-1,2-oxazol-2-ium perchlorate?
The canonical SMILES for 3-methyl-5-(phenoxymethyl)-1,2-oxazol-2-ium perchlorate is Cc1cc(COc2ccccc2)o[nH+]1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 3-methyl-5-(phenoxymethyl)-1,2-oxazol-2-ium perchlorate?
The InChIKey is LYEKVVNNVAFFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2.ClHO4/c1-9-7-11(14-12-9)8-13-10-5-3-2-4-6-10;2-1(3,4)5/h2-7H,8H2,1H3;(H,2,3,4,5).
What are the key properties of 3-methyl-5-(phenoxymethyl)-1,2-oxazol-2-ium perchlorate?
3-methyl-5-(phenoxymethyl)-1,2-oxazol-2-ium perchlorate has a molecular weight of 289.67 g/mol, XLogP of -2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(phenoxymethyl)-1,2-oxazol-2-ium perchlorate is sourced from PubChem (CID 135082041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).