[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enyl] 5-azido-2-nitrobenzoate

C17H20N4O5 — CID 21160205

IUPAC[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enyl] 5-azido-2-nitrobenzoate
SMILESC/C(=C\COC(=O)c1cc(N=[N+]=[N-])ccc1[N+](=O)[O-])CCC1OC1(C)C
InChIInChI=1S/C17H20N4O5/c1-11(4-7-15-17(2,3)26-15)8-9-25-16(22)13-10-12(19-20-18)5-6-14(13)21(23)24/h5-6,8,10,15H,4,7,9H2,1-3H3/b11-8+
InChIKeyHESJACSKTMRWED-DHZHZOJOSA-N
MW360.37 g/mol
LogP4.60
Rot. Bonds8

About [(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enyl] 5-azido-2-nitrobenzoate

[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enyl] 5-azido-2-nitrobenzoate (PubChem CID 21160205) has the molecular formula C17H20N4O5 and a molecular weight of 360.37 g/mol. Its IUPAC name is [(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enyl] 5-azido-2-nitrobenzoate.

Molecular Properties

Compound Name[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enyl] 5-azido-2-nitrobenzoate
PubChem CID21160205
Molecular FormulaC17H20N4O5
Molecular Weight360.37 g/mol
Exact Mass360.14
IUPAC Name[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enyl] 5-azido-2-nitrobenzoate
SMILESC/C(=C\COC(=O)c1cc(N=[N+]=[N-])ccc1[N+](=O)[O-])CCC1OC1(C)C
InChIInChI=1S/C17H20N4O5/c1-11(4-7-15-17(2,3)26-15)8-9-25-16(22)13-10-12(19-20-18)5-6-14(13)21(23)24/h5-6,8,10,15H,4,7,9H2,1-3H3/b11-8+
InChIKeyHESJACSKTMRWED-DHZHZOJOSA-N
XLogP4.60
TPSA130.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

3-[(E)-5-(4-azido-2-nitrophenoxy)-4-methylpent-3-enyl]-2,2-dimethyloxirane
CID 5366249
[(E)-5-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-enyl] 4-nitrobenzoate
CID 135006202
3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl 2-nitrobenzoate
CID 54105007
5-azido-2-nitrobenzoic acid;pyrrolidine-2,5-dione
CID 175215119
4-azido-2-methyl-1-nitrobenzene
CID 80583441
4-azido-1-nitro-2-propoxybenzene
CID 80583524
4-azido-2-fluoro-1-nitrobenzene
CID 15088119
2-(4-azido-2-nitroanilino)ethyl N-(2-oxoethyl)carbamate
CID 171595365
4-azido-1-(18F)fluoro-2-nitrobenzene
CID 10607486
4-azido-1-butyl-2-nitrobenzene
CID 123790313
(2,5-dioxopyrrolidin-1-yl) 7-(4-azido-2-nitrophenyl)heptanoate
CID 158500835
(4-azido-2-nitrophenyl)methyl-trimethylazanium tetrafluoroborate
CID 3036675

Frequently Asked Questions

What is the IUPAC name of [(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enyl] 5-azido-2-nitrobenzoate?
The IUPAC name of [(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enyl] 5-azido-2-nitrobenzoate (CID 21160205) is [(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enyl] 5-azido-2-nitrobenzoate.
What is the SMILES notation for [(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enyl] 5-azido-2-nitrobenzoate?
The canonical SMILES for [(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enyl] 5-azido-2-nitrobenzoate is C/C(=C\COC(=O)c1cc(N=[N+]=[N-])ccc1[N+](=O)[O-])CCC1OC1(C)C.
What is the InChIKey of [(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enyl] 5-azido-2-nitrobenzoate?
The InChIKey is HESJACSKTMRWED-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H20N4O5/c1-11(4-7-15-17(2,3)26-15)8-9-25-16(22)13-10-12(19-20-18)5-6-14(13)21(23)24/h5-6,8,10,15H,4,7,9H2,1-3H3/b11-8+.
What are the key properties of [(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enyl] 5-azido-2-nitrobenzoate?
[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enyl] 5-azido-2-nitrobenzoate has a molecular weight of 360.37 g/mol, XLogP of 4.60, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enyl] 5-azido-2-nitrobenzoate is sourced from PubChem (CID 21160205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).