ethane;ethene;(E)-3-nitrohept-3-ene

C11H23NO2 — CID 143326374

IUPACethane;ethene;(E)-3-nitrohept-3-ene
SMILESC=C.CC.CCC/C=C(\CC)[N+](=O)[O-]
InChIInChI=1S/C7H13NO2.C2H6.C2H4/c1-3-5-6-7(4-2)8(9)10;2*1-2/h6H,3-5H2,1-2H3;1-2H3;1-2H2/b7-6+;;
InChIKeyGFXZJUYCUSALKB-KMXZHCNGSA-N
MW201.31 g/mol
LogP4.19
Rot. Bonds4

About ethane;ethene;(E)-3-nitrohept-3-ene

ethane;ethene;(E)-3-nitrohept-3-ene (PubChem CID 143326374) has the molecular formula C11H23NO2 and a molecular weight of 201.31 g/mol. Its IUPAC name is ethane;ethene;(E)-3-nitrohept-3-ene.

Molecular Properties

Compound Nameethane;ethene;(E)-3-nitrohept-3-ene
PubChem CID143326374
Molecular FormulaC11H23NO2
Molecular Weight201.31 g/mol
Exact Mass201.17
IUPAC Nameethane;ethene;(E)-3-nitrohept-3-ene
SMILESC=C.CC.CCC/C=C(\CC)[N+](=O)[O-]
InChIInChI=1S/C7H13NO2.C2H6.C2H4/c1-3-5-6-7(4-2)8(9)10;2*1-2/h6H,3-5H2,1-2H3;1-2H3;1-2H2/b7-6+;;
InChIKeyGFXZJUYCUSALKB-KMXZHCNGSA-N
XLogP4.19
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.31
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of ethane;ethene;(E)-3-nitrohept-3-ene?
The IUPAC name of ethane;ethene;(E)-3-nitrohept-3-ene (CID 143326374) is ethane;ethene;(E)-3-nitrohept-3-ene.
What is the SMILES notation for ethane;ethene;(E)-3-nitrohept-3-ene?
The canonical SMILES for ethane;ethene;(E)-3-nitrohept-3-ene is C=C.CC.CCC/C=C(\CC)[N+](=O)[O-].
What is the InChIKey of ethane;ethene;(E)-3-nitrohept-3-ene?
The InChIKey is GFXZJUYCUSALKB-KMXZHCNGSA-N. The full InChI is InChI=1S/C7H13NO2.C2H6.C2H4/c1-3-5-6-7(4-2)8(9)10;2*1-2/h6H,3-5H2,1-2H3;1-2H3;1-2H2/b7-6+;;.
What are the key properties of ethane;ethene;(E)-3-nitrohept-3-ene?
ethane;ethene;(E)-3-nitrohept-3-ene has a molecular weight of 201.31 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethene;(E)-3-nitrohept-3-ene is sourced from PubChem (CID 143326374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).