5-methyl-3-[2-(4-methylphenyl)ethenyl]-4-nitro-1,2-oxazole

C13H12N2O3 — CID 57374409

IUPAC5-methyl-3-[2-(4-methylphenyl)ethenyl]-4-nitro-1,2-oxazole
SMILESCc1ccc(C=Cc2noc(C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C13H12N2O3/c1-9-3-5-11(6-4-9)7-8-12-13(15(16)17)10(2)18-14-12/h3-8H,1-2H3
InChIKeySUTRVIJZVVQHEQ-UHFFFAOYSA-N
MW244.25 g/mol
LogP3.37
Rot. Bonds3

About 5-methyl-3-[2-(4-methylphenyl)ethenyl]-4-nitro-1,2-oxazole

5-methyl-3-[2-(4-methylphenyl)ethenyl]-4-nitro-1,2-oxazole (PubChem CID 57374409) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is 5-methyl-3-[2-(4-methylphenyl)ethenyl]-4-nitro-1,2-oxazole.

Molecular Properties

Compound Name5-methyl-3-[2-(4-methylphenyl)ethenyl]-4-nitro-1,2-oxazole
PubChem CID57374409
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name5-methyl-3-[2-(4-methylphenyl)ethenyl]-4-nitro-1,2-oxazole
SMILESCc1ccc(C=Cc2noc(C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C13H12N2O3/c1-9-3-5-11(6-4-9)7-8-12-13(15(16)17)10(2)18-14-12/h3-8H,1-2H3
InChIKeySUTRVIJZVVQHEQ-UHFFFAOYSA-N
XLogP3.37
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-methyl-4-nitro-3-[(E)-2-(4-phenylphenyl)ethenyl]-1,2-oxazole
CID 16774627
3-[2-(3,4-difluorophenyl)ethenyl]-5-methyl-4-nitro-1,2-oxazole
CID 57359154
5-methyl-4-nitro-3-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1,2-oxazole
CID 57362990
5-methyl-3-[(E)-3-methylbut-1-enyl]-4-nitro-1,2-oxazole
CID 16777571
N,N-dimethyl-2-(5-methyl-4-nitro-1,2-oxazol-3-yl)ethenamine
CID 57362090
1-methyl-4-[(E)-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]benzene
CID 118944433
5-methyl-3-[(E)-4-methylpent-1-enyl]-4-nitro-1,2-oxazole
CID 16773137
3-[(E)-2-(4-methylphenyl)ethenyl]cyclohepta[d][1,2]oxazol-8-one
CID 171988843
3-(4-fluorophenyl)-5-methyl-4-nitro-1,2-oxazole
CID 154708968
1-[(E)-2-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-3-nitrobenzene
CID 23386675
ethane;1-methyl-4-[2-(4-methylphenyl)ethenyl]benzene
CID 90770914
ethane;1-methyl-4-[2-(4-methylphenyl)ethenyl]benzene
CID 91206086

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[2-(4-methylphenyl)ethenyl]-4-nitro-1,2-oxazole?
The IUPAC name of 5-methyl-3-[2-(4-methylphenyl)ethenyl]-4-nitro-1,2-oxazole (CID 57374409) is 5-methyl-3-[2-(4-methylphenyl)ethenyl]-4-nitro-1,2-oxazole.
What is the SMILES notation for 5-methyl-3-[2-(4-methylphenyl)ethenyl]-4-nitro-1,2-oxazole?
The canonical SMILES for 5-methyl-3-[2-(4-methylphenyl)ethenyl]-4-nitro-1,2-oxazole is Cc1ccc(C=Cc2noc(C)c2[N+](=O)[O-])cc1.
What is the InChIKey of 5-methyl-3-[2-(4-methylphenyl)ethenyl]-4-nitro-1,2-oxazole?
The InChIKey is SUTRVIJZVVQHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-9-3-5-11(6-4-9)7-8-12-13(15(16)17)10(2)18-14-12/h3-8H,1-2H3.
What are the key properties of 5-methyl-3-[2-(4-methylphenyl)ethenyl]-4-nitro-1,2-oxazole?
5-methyl-3-[2-(4-methylphenyl)ethenyl]-4-nitro-1,2-oxazole has a molecular weight of 244.25 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[2-(4-methylphenyl)ethenyl]-4-nitro-1,2-oxazole is sourced from PubChem (CID 57374409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).