3-[(4-methylphenyl)methyl]-2H-1,2-oxazol-5-one

C11H11NO2 — CID 95656335

IUPAC3-[(4-methylphenyl)methyl]-2H-1,2-oxazol-5-one
SMILESCc1ccc(Cc2cc(=O)o[nH]2)cc1
InChIInChI=1S/C11H11NO2/c1-8-2-4-9(5-3-8)6-10-7-11(13)14-12-10/h2-5,7,12H,6H2,1H3
InChIKeyBQXVTNGQQXHUMO-UHFFFAOYSA-N
MW189.21 g/mol
LogP1.87
Rot. Bonds2

About 3-[(4-methylphenyl)methyl]-2H-1,2-oxazol-5-one

3-[(4-methylphenyl)methyl]-2H-1,2-oxazol-5-one (PubChem CID 95656335) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methyl]-2H-1,2-oxazol-5-one.

Molecular Properties

Compound Name3-[(4-methylphenyl)methyl]-2H-1,2-oxazol-5-one
PubChem CID95656335
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name3-[(4-methylphenyl)methyl]-2H-1,2-oxazol-5-one
SMILESCc1ccc(Cc2cc(=O)o[nH]2)cc1
InChIInChI=1S/C11H11NO2/c1-8-2-4-9(5-3-8)6-10-7-11(13)14-12-10/h2-5,7,12H,6H2,1H3
InChIKeyBQXVTNGQQXHUMO-UHFFFAOYSA-N
XLogP1.87
TPSA46.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-Phenylmaleisoimide
CID 568654
3-Phenyl-4-methyl-5-hydroxy-isoxazole
CID 576162
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CID 18441913
(Z)-3-amino-5-[4-(trifluoromethyl)phenyl]pent-2-enoic acid
CID 18441922
(Z)-3-amino-4-(3-fluorophenyl)but-2-enoic acid
CID 69002208
3-Amino-4-(3-fluorophenyl)but-2-enoic acid
CID 69002212
(E)-3-amino-5-[4-(trifluoromethyl)phenyl]pent-2-enoic acid
CID 69516251
3-Amino-5-[4-(trifluoromethyl)phenyl]pent-2-enoic acid
CID 69516252
3-Amino-4-(4-fluorophenyl)hex-2-enoic acid
CID 69516428
(E)-3-amino-4-(4-fluorophenyl)but-2-enoic acid
CID 69516948
3-Amino-4-(4-fluorophenyl)but-2-enoic acid
CID 69516949
3-(4-Fluorophenyl)-1,2-oxazol-5-ol
CID 75359316

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)methyl]-2H-1,2-oxazol-5-one?
The IUPAC name of 3-[(4-methylphenyl)methyl]-2H-1,2-oxazol-5-one (CID 95656335) is 3-[(4-methylphenyl)methyl]-2H-1,2-oxazol-5-one.
What is the SMILES notation for 3-[(4-methylphenyl)methyl]-2H-1,2-oxazol-5-one?
The canonical SMILES for 3-[(4-methylphenyl)methyl]-2H-1,2-oxazol-5-one is Cc1ccc(Cc2cc(=O)o[nH]2)cc1.
What is the InChIKey of 3-[(4-methylphenyl)methyl]-2H-1,2-oxazol-5-one?
The InChIKey is BQXVTNGQQXHUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-8-2-4-9(5-3-8)6-10-7-11(13)14-12-10/h2-5,7,12H,6H2,1H3.
What are the key properties of 3-[(4-methylphenyl)methyl]-2H-1,2-oxazol-5-one?
3-[(4-methylphenyl)methyl]-2H-1,2-oxazol-5-one has a molecular weight of 189.21 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)methyl]-2H-1,2-oxazol-5-one is sourced from PubChem (CID 95656335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).