5-(3-ethylhept-1-enyl)-3-methyl-4-nitro-1,2-oxazole

C13H20N2O3 — CID 123605060

IUPAC5-(3-ethylhept-1-enyl)-3-methyl-4-nitro-1,2-oxazole
SMILESCCCCC(C=Cc1onc(C)c1[N+](=O)[O-])CC
InChIInChI=1S/C13H20N2O3/c1-4-6-7-11(5-2)8-9-12-13(15(16)17)10(3)14-18-12/h8-9,11H,4-7H2,1-3H3
InChIKeyWJFVABXRTFDKET-UHFFFAOYSA-N
MW252.31 g/mol
LogP4.12
Rot. Bonds7

About 5-(3-ethylhept-1-enyl)-3-methyl-4-nitro-1,2-oxazole

5-(3-ethylhept-1-enyl)-3-methyl-4-nitro-1,2-oxazole (PubChem CID 123605060) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 5-(3-ethylhept-1-enyl)-3-methyl-4-nitro-1,2-oxazole.

Molecular Properties

Compound Name5-(3-ethylhept-1-enyl)-3-methyl-4-nitro-1,2-oxazole
PubChem CID123605060
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name5-(3-ethylhept-1-enyl)-3-methyl-4-nitro-1,2-oxazole
SMILESCCCCC(C=Cc1onc(C)c1[N+](=O)[O-])CC
InChIInChI=1S/C13H20N2O3/c1-4-6-7-11(5-2)8-9-12-13(15(16)17)10(3)14-18-12/h8-9,11H,4-7H2,1-3H3
InChIKeyWJFVABXRTFDKET-UHFFFAOYSA-N
XLogP4.12
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 54.12
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-(3-ethylhept-1-enyl)-3-methyl-4-nitro-1,2-oxazole?
The IUPAC name of 5-(3-ethylhept-1-enyl)-3-methyl-4-nitro-1,2-oxazole (CID 123605060) is 5-(3-ethylhept-1-enyl)-3-methyl-4-nitro-1,2-oxazole.
What is the SMILES notation for 5-(3-ethylhept-1-enyl)-3-methyl-4-nitro-1,2-oxazole?
The canonical SMILES for 5-(3-ethylhept-1-enyl)-3-methyl-4-nitro-1,2-oxazole is CCCCC(C=Cc1onc(C)c1[N+](=O)[O-])CC.
What is the InChIKey of 5-(3-ethylhept-1-enyl)-3-methyl-4-nitro-1,2-oxazole?
The InChIKey is WJFVABXRTFDKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-4-6-7-11(5-2)8-9-12-13(15(16)17)10(3)14-18-12/h8-9,11H,4-7H2,1-3H3.
What are the key properties of 5-(3-ethylhept-1-enyl)-3-methyl-4-nitro-1,2-oxazole?
5-(3-ethylhept-1-enyl)-3-methyl-4-nitro-1,2-oxazole has a molecular weight of 252.31 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethylhept-1-enyl)-3-methyl-4-nitro-1,2-oxazole is sourced from PubChem (CID 123605060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).