3-methyl-5-[(E)-2-nitroethenyl]-1,2-oxazole

C6H6N2O3 — CID 130586136

IUPAC3-methyl-5-[(E)-2-nitroethenyl]-1,2-oxazole
SMILESCc1cc(/C=C/[N+](=O)[O-])on1
InChIInChI=1S/C6H6N2O3/c1-5-4-6(11-7-5)2-3-8(9)10/h2-4H,1H3/b3-2+
InChIKeyBGWDBMOLKGNXPR-NSCUHMNNSA-N
MW154.12 g/mol
LogP1.23
Rot. Bonds2

About 3-methyl-5-[(E)-2-nitroethenyl]-1,2-oxazole

3-methyl-5-[(E)-2-nitroethenyl]-1,2-oxazole (PubChem CID 130586136) has the molecular formula C6H6N2O3 and a molecular weight of 154.12 g/mol. Its IUPAC name is 3-methyl-5-[(E)-2-nitroethenyl]-1,2-oxazole.

Molecular Properties

Compound Name3-methyl-5-[(E)-2-nitroethenyl]-1,2-oxazole
PubChem CID130586136
Molecular FormulaC6H6N2O3
Molecular Weight154.12 g/mol
Exact Mass154.04
IUPAC Name3-methyl-5-[(E)-2-nitroethenyl]-1,2-oxazole
SMILESCc1cc(/C=C/[N+](=O)[O-])on1
InChIInChI=1S/C6H6N2O3/c1-5-4-6(11-7-5)2-3-8(9)10/h2-4H,1H3/b3-2+
InChIKeyBGWDBMOLKGNXPR-NSCUHMNNSA-N
XLogP1.23
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.12
LogP ≤ 51.23
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-5-[(E)-2-nitroethenyl]-1,2-oxazole?
The IUPAC name of 3-methyl-5-[(E)-2-nitroethenyl]-1,2-oxazole (CID 130586136) is 3-methyl-5-[(E)-2-nitroethenyl]-1,2-oxazole.
What is the SMILES notation for 3-methyl-5-[(E)-2-nitroethenyl]-1,2-oxazole?
The canonical SMILES for 3-methyl-5-[(E)-2-nitroethenyl]-1,2-oxazole is Cc1cc(/C=C/[N+](=O)[O-])on1.
What is the InChIKey of 3-methyl-5-[(E)-2-nitroethenyl]-1,2-oxazole?
The InChIKey is BGWDBMOLKGNXPR-NSCUHMNNSA-N. The full InChI is InChI=1S/C6H6N2O3/c1-5-4-6(11-7-5)2-3-8(9)10/h2-4H,1H3/b3-2+.
What are the key properties of 3-methyl-5-[(E)-2-nitroethenyl]-1,2-oxazole?
3-methyl-5-[(E)-2-nitroethenyl]-1,2-oxazole has a molecular weight of 154.12 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(E)-2-nitroethenyl]-1,2-oxazole is sourced from PubChem (CID 130586136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).