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

C15H16N2O6 — CID 57362990

IUPAC5-methyl-4-nitro-3-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1,2-oxazole
SMILESCOc1cc(C=Cc2noc(C)c2[N+](=O)[O-])cc(OC)c1OC
InChIInChI=1S/C15H16N2O6/c1-9-14(17(18)19)11(16-23-9)6-5-10-7-12(20-2)15(22-4)13(8-10)21-3/h5-8H,1-4H3
InChIKeyWYORIIMYJKMDSC-UHFFFAOYSA-N
MW320.30 g/mol
LogP3.09
Rot. Bonds6

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

5-methyl-4-nitro-3-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1,2-oxazole (PubChem CID 57362990) has the molecular formula C15H16N2O6 and a molecular weight of 320.30 g/mol. Its IUPAC name is 5-methyl-4-nitro-3-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1,2-oxazole.

Molecular Properties

Compound Name5-methyl-4-nitro-3-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1,2-oxazole
PubChem CID57362990
Molecular FormulaC15H16N2O6
Molecular Weight320.30 g/mol
Exact Mass320.10
IUPAC Name5-methyl-4-nitro-3-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1,2-oxazole
SMILESCOc1cc(C=Cc2noc(C)c2[N+](=O)[O-])cc(OC)c1OC
InChIInChI=1S/C15H16N2O6/c1-9-14(17(18)19)11(16-23-9)6-5-10-7-12(20-2)15(22-4)13(8-10)21-3/h5-8H,1-4H3
InChIKeyWYORIIMYJKMDSC-UHFFFAOYSA-N
XLogP3.09
TPSA96.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-3-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,2-oxazol-4-amine
CID 16772896
5-methyl-3-[2-(4-methylphenyl)ethenyl]-4-nitro-1,2-oxazole
CID 57374409
1-methoxy-2,3-dinitro-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene
CID 24854190
3-[2-(3,4-difluorophenyl)ethenyl]-5-methyl-4-nitro-1,2-oxazole
CID 57359154
5-methyl-4-nitro-3-[(E)-2-(4-phenylphenyl)ethenyl]-1,2-oxazole
CID 16774627
5-[2-(3,4-dimethoxy-5-prop-2-enylphenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole
CID 2978703
1,2,3-trimethoxy-5-[(Z)-2-(4-nitrophenyl)ethenyl]benzene
CID 14256048
5-methyl-3-[(E)-3-methylbut-1-enyl]-4-nitro-1,2-oxazole
CID 16777571
1,2,3-trimethoxy-5-[(Z)-2-nitroethenyl]benzene
CID 23803810
1,2,3-trimethoxy-5-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]benzene
CID 10616322
5-methyl-3-[(E)-4-methylpent-1-enyl]-4-nitro-1,2-oxazole
CID 16773137
5-[2-[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-3-methyl-4-nitro-1,2-oxazole
CID 71950414

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-nitro-3-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1,2-oxazole?
The IUPAC name of 5-methyl-4-nitro-3-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1,2-oxazole (CID 57362990) is 5-methyl-4-nitro-3-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1,2-oxazole.
What is the SMILES notation for 5-methyl-4-nitro-3-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1,2-oxazole?
The canonical SMILES for 5-methyl-4-nitro-3-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1,2-oxazole is COc1cc(C=Cc2noc(C)c2[N+](=O)[O-])cc(OC)c1OC.
What is the InChIKey of 5-methyl-4-nitro-3-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1,2-oxazole?
The InChIKey is WYORIIMYJKMDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O6/c1-9-14(17(18)19)11(16-23-9)6-5-10-7-12(20-2)15(22-4)13(8-10)21-3/h5-8H,1-4H3.
What are the key properties of 5-methyl-4-nitro-3-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1,2-oxazole?
5-methyl-4-nitro-3-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1,2-oxazole has a molecular weight of 320.30 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-nitro-3-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1,2-oxazole is sourced from PubChem (CID 57362990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).