3-methyl-4-nitro-5-[(E)-2-phenylethenyl]-1,2-oxazole

C12H10N2O3 — CID 6240688

IUPAC3-methyl-4-nitro-5-[(E)-2-phenylethenyl]-1,2-oxazole
SMILESCc1noc(/C=C/c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C12H10N2O3/c1-9-12(14(15)16)11(17-13-9)8-7-10-5-3-2-4-6-10/h2-8H,1H3/b8-7+
InChIKeySDCPXLWJUGXAEK-BQYQJAHWSA-N
MW230.22 g/mol
LogP3.06
Rot. Bonds3

About 3-methyl-4-nitro-5-[(E)-2-phenylethenyl]-1,2-oxazole

3-methyl-4-nitro-5-[(E)-2-phenylethenyl]-1,2-oxazole (PubChem CID 6240688) has the molecular formula C12H10N2O3 and a molecular weight of 230.22 g/mol. Its IUPAC name is 3-methyl-4-nitro-5-[(E)-2-phenylethenyl]-1,2-oxazole.

Molecular Properties

Compound Name3-methyl-4-nitro-5-[(E)-2-phenylethenyl]-1,2-oxazole
PubChem CID6240688
Molecular FormulaC12H10N2O3
Molecular Weight230.22 g/mol
Exact Mass230.07
IUPAC Name3-methyl-4-nitro-5-[(E)-2-phenylethenyl]-1,2-oxazole
SMILESCc1noc(/C=C/c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C12H10N2O3/c1-9-12(14(15)16)11(17-13-9)8-7-10-5-3-2-4-6-10/h2-8H,1H3/b8-7+
InChIKeySDCPXLWJUGXAEK-BQYQJAHWSA-N
XLogP3.06
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 53.06
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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-nitro-5-[(E)-2-phenylethenyl]-1,2-oxazole?
The IUPAC name of 3-methyl-4-nitro-5-[(E)-2-phenylethenyl]-1,2-oxazole (CID 6240688) is 3-methyl-4-nitro-5-[(E)-2-phenylethenyl]-1,2-oxazole.
What is the SMILES notation for 3-methyl-4-nitro-5-[(E)-2-phenylethenyl]-1,2-oxazole?
The canonical SMILES for 3-methyl-4-nitro-5-[(E)-2-phenylethenyl]-1,2-oxazole is Cc1noc(/C=C/c2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-nitro-5-[(E)-2-phenylethenyl]-1,2-oxazole?
The InChIKey is SDCPXLWJUGXAEK-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H10N2O3/c1-9-12(14(15)16)11(17-13-9)8-7-10-5-3-2-4-6-10/h2-8H,1H3/b8-7+.
What are the key properties of 3-methyl-4-nitro-5-[(E)-2-phenylethenyl]-1,2-oxazole?
3-methyl-4-nitro-5-[(E)-2-phenylethenyl]-1,2-oxazole has a molecular weight of 230.22 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitro-5-[(E)-2-phenylethenyl]-1,2-oxazole is sourced from PubChem (CID 6240688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).