3-[(E)-5-(4-azido-2-nitrophenoxy)-4-methylpent-3-enyl]-2,2-dimethyloxirane

C16H20N4O4 — CID 5366249

IUPAC3-[(E)-5-(4-azido-2-nitrophenoxy)-4-methylpent-3-enyl]-2,2-dimethyloxirane
SMILESC/C(=C\CCC1OC1(C)C)COc1ccc(N=[N+]=[N-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H20N4O4/c1-11(5-4-6-15-16(2,3)24-15)10-23-14-8-7-12(18-19-17)9-13(14)20(21)22/h5,7-9,15H,4,6,10H2,1-3H3/b11-5+
InChIKeyPHSIBDCWRNZFMY-VZUCSPMQSA-N
MW332.36 g/mol
LogP4.82
Rot. Bonds8

About 3-[(E)-5-(4-azido-2-nitrophenoxy)-4-methylpent-3-enyl]-2,2-dimethyloxirane

3-[(E)-5-(4-azido-2-nitrophenoxy)-4-methylpent-3-enyl]-2,2-dimethyloxirane (PubChem CID 5366249) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is 3-[(E)-5-(4-azido-2-nitrophenoxy)-4-methylpent-3-enyl]-2,2-dimethyloxirane.

Molecular Properties

Compound Name3-[(E)-5-(4-azido-2-nitrophenoxy)-4-methylpent-3-enyl]-2,2-dimethyloxirane
PubChem CID5366249
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Name3-[(E)-5-(4-azido-2-nitrophenoxy)-4-methylpent-3-enyl]-2,2-dimethyloxirane
SMILESC/C(=C\CCC1OC1(C)C)COc1ccc(N=[N+]=[N-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H20N4O4/c1-11(5-4-6-15-16(2,3)24-15)10-23-14-8-7-12(18-19-17)9-13(14)20(21)22/h5,7-9,15H,4,6,10H2,1-3H3/b11-5+
InChIKeyPHSIBDCWRNZFMY-VZUCSPMQSA-N
XLogP4.82
TPSA113.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enyl] 5-azido-2-nitrobenzoate
CID 21160205
4-azido-1-nitro-2-propoxybenzene
CID 80583524
4-azido-2-methyl-1-nitrobenzene
CID 80583441
4-azido-1-butyl-2-nitrobenzene
CID 123790313
4-azido-2-fluoro-1-nitrobenzene
CID 15088119
5-azido-2-methoxybenzaldehyde
CID 54764214
2-(2,4-dinitrophenoxy)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 17359269
N-(5-azido-2-methoxyphenyl)acetamide
CID 151085292
4-chloro-1-(2-methylprop-2-enoxy)-2-nitrobenzene
CID 46850457
(4-azido-2-nitrophenyl)methyl-trimethylazanium tetrafluoroborate
CID 3036675
3-[(4-azido-2-nitroanilino)methyl]benzaldehyde
CID 176786733
1-(4-azido-2-nitrophenyl)-4-methylpiperidine
CID 169325227

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-5-(4-azido-2-nitrophenoxy)-4-methylpent-3-enyl]-2,2-dimethyloxirane?
The IUPAC name of 3-[(E)-5-(4-azido-2-nitrophenoxy)-4-methylpent-3-enyl]-2,2-dimethyloxirane (CID 5366249) is 3-[(E)-5-(4-azido-2-nitrophenoxy)-4-methylpent-3-enyl]-2,2-dimethyloxirane.
What is the SMILES notation for 3-[(E)-5-(4-azido-2-nitrophenoxy)-4-methylpent-3-enyl]-2,2-dimethyloxirane?
The canonical SMILES for 3-[(E)-5-(4-azido-2-nitrophenoxy)-4-methylpent-3-enyl]-2,2-dimethyloxirane is C/C(=C\CCC1OC1(C)C)COc1ccc(N=[N+]=[N-])cc1[N+](=O)[O-].
What is the InChIKey of 3-[(E)-5-(4-azido-2-nitrophenoxy)-4-methylpent-3-enyl]-2,2-dimethyloxirane?
The InChIKey is PHSIBDCWRNZFMY-VZUCSPMQSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-11(5-4-6-15-16(2,3)24-15)10-23-14-8-7-12(18-19-17)9-13(14)20(21)22/h5,7-9,15H,4,6,10H2,1-3H3/b11-5+.
What are the key properties of 3-[(E)-5-(4-azido-2-nitrophenoxy)-4-methylpent-3-enyl]-2,2-dimethyloxirane?
3-[(E)-5-(4-azido-2-nitrophenoxy)-4-methylpent-3-enyl]-2,2-dimethyloxirane has a molecular weight of 332.36 g/mol, XLogP of 4.82, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-5-(4-azido-2-nitrophenoxy)-4-methylpent-3-enyl]-2,2-dimethyloxirane is sourced from PubChem (CID 5366249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).