ethene;1-methoxy-3-nitrobenzene;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene

C16H17NO4 — CID 174418478

IUPACethene;1-methoxy-3-nitrobenzene;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene
SMILESC=C.COc1cccc([N+](=O)[O-])c1.c1cc2ccc1CO2
InChIInChI=1S/C7H7NO3.C7H6O.C2H4/c1-11-7-4-2-3-6(5-7)8(9)10;1-3-7-4-2-6(1)5-8-7;1-2/h2-5H,1H3;1-4H,5H2;1-2H2
InChIKeySYIUDLXMABHWEL-UHFFFAOYSA-N
MW287.32 g/mol
LogP3.98
Rot. Bonds2

About ethene;1-methoxy-3-nitrobenzene;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene

ethene;1-methoxy-3-nitrobenzene;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene (PubChem CID 174418478) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is ethene;1-methoxy-3-nitrobenzene;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene.

Molecular Properties

Compound Nameethene;1-methoxy-3-nitrobenzene;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene
PubChem CID174418478
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Nameethene;1-methoxy-3-nitrobenzene;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene
SMILESC=C.COc1cccc([N+](=O)[O-])c1.c1cc2ccc1CO2
InChIInChI=1S/C7H7NO3.C7H6O.C2H4/c1-11-7-4-2-3-6(5-7)8(9)10;1-3-7-4-2-6(1)5-8-7;1-2/h2-5H,1H3;1-4H,5H2;1-2H2
InChIKeySYIUDLXMABHWEL-UHFFFAOYSA-N
XLogP3.98
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-methoxy-3-nitrobenzene;molecular nitrogen;hydrochloride
CID 173306835
1-methoxy-3-nitrobenzene;sulfuryl dichloride
CID 87396674
1-nitro-3-(trideuteriomethoxy)benzene
CID 71551223
1,3-dinitrobenzene;3-methoxyphenol
CID 174564755
1-(3-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazine
CID 782292
2-(3-methoxyphenyl)-1-methyl-4-nitrobenzene
CID 125478687
bis(1-nitro-3-[(3-nitrophenoxy)methoxy]benzene);dihydrochloride
CID 173396711
1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene
CID 606509
2-(3-methoxyphenoxy)-1,3-dimethyl-5-nitrobenzene
CID 152649454
3-methoxy-N-(4-nitrophenyl)aniline
CID 4763849
(3-methoxyphenyl) (4-nitrophenyl) carbonate
CID 67038917
CID 162317820
CID 162317820

Frequently Asked Questions

What is the IUPAC name of ethene;1-methoxy-3-nitrobenzene;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene?
The IUPAC name of ethene;1-methoxy-3-nitrobenzene;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene (CID 174418478) is ethene;1-methoxy-3-nitrobenzene;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene.
What is the SMILES notation for ethene;1-methoxy-3-nitrobenzene;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene?
The canonical SMILES for ethene;1-methoxy-3-nitrobenzene;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene is C=C.COc1cccc([N+](=O)[O-])c1.c1cc2ccc1CO2.
What is the InChIKey of ethene;1-methoxy-3-nitrobenzene;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene?
The InChIKey is SYIUDLXMABHWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO3.C7H6O.C2H4/c1-11-7-4-2-3-6(5-7)8(9)10;1-3-7-4-2-6(1)5-8-7;1-2/h2-5H,1H3;1-4H,5H2;1-2H2.
What are the key properties of ethene;1-methoxy-3-nitrobenzene;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene?
ethene;1-methoxy-3-nitrobenzene;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene has a molecular weight of 287.32 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;1-methoxy-3-nitrobenzene;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene is sourced from PubChem (CID 174418478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).