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

C9H12N2O3 — CID 16777571

IUPAC5-methyl-3-[(E)-3-methylbut-1-enyl]-4-nitro-1,2-oxazole
SMILESCc1onc(/C=C/C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C9H12N2O3/c1-6(2)4-5-8-9(11(12)13)7(3)14-10-8/h4-6H,1-3H3/b5-4+
InChIKeyPIACKZHBACPFJE-SNAWJCMRSA-N
MW196.21 g/mol
LogP2.56
Rot. Bonds3

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

5-methyl-3-[(E)-3-methylbut-1-enyl]-4-nitro-1,2-oxazole (PubChem CID 16777571) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 5-methyl-3-[(E)-3-methylbut-1-enyl]-4-nitro-1,2-oxazole.

Molecular Properties

Compound Name5-methyl-3-[(E)-3-methylbut-1-enyl]-4-nitro-1,2-oxazole
PubChem CID16777571
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name5-methyl-3-[(E)-3-methylbut-1-enyl]-4-nitro-1,2-oxazole
SMILESCc1onc(/C=C/C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C9H12N2O3/c1-6(2)4-5-8-9(11(12)13)7(3)14-10-8/h4-6H,1-3H3/b5-4+
InChIKeyPIACKZHBACPFJE-SNAWJCMRSA-N
XLogP2.56
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 52.56
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 5-methyl-3-[(E)-3-methylbut-1-enyl]-4-nitro-1,2-oxazole?
The IUPAC name of 5-methyl-3-[(E)-3-methylbut-1-enyl]-4-nitro-1,2-oxazole (CID 16777571) is 5-methyl-3-[(E)-3-methylbut-1-enyl]-4-nitro-1,2-oxazole.
What is the SMILES notation for 5-methyl-3-[(E)-3-methylbut-1-enyl]-4-nitro-1,2-oxazole?
The canonical SMILES for 5-methyl-3-[(E)-3-methylbut-1-enyl]-4-nitro-1,2-oxazole is Cc1onc(/C=C/C(C)C)c1[N+](=O)[O-].
What is the InChIKey of 5-methyl-3-[(E)-3-methylbut-1-enyl]-4-nitro-1,2-oxazole?
The InChIKey is PIACKZHBACPFJE-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-6(2)4-5-8-9(11(12)13)7(3)14-10-8/h4-6H,1-3H3/b5-4+.
What are the key properties of 5-methyl-3-[(E)-3-methylbut-1-enyl]-4-nitro-1,2-oxazole?
5-methyl-3-[(E)-3-methylbut-1-enyl]-4-nitro-1,2-oxazole has a molecular weight of 196.21 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[(E)-3-methylbut-1-enyl]-4-nitro-1,2-oxazole is sourced from PubChem (CID 16777571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).