3-nitrohex-3-ene

C6H11NO2 — CID 20950

IUPAC3-nitrohex-3-ene
SMILESCCC=C(CC)[N+](=O)[O-]
InChIInChI=1S/C6H11NO2/c1-3-5-6(4-2)7(8)9/h5H,3-4H2,1-2H3
InChIKeyLDKGEUAGEISBIX-UHFFFAOYSA-N
MW129.16 g/mol
LogP1.97
Rot. Bonds3

About 3-nitrohex-3-ene

3-nitrohex-3-ene (PubChem CID 20950) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is 3-nitrohex-3-ene.

Molecular Properties

Compound Name3-nitrohex-3-ene
PubChem CID20950
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Name3-nitrohex-3-ene
SMILESCCC=C(CC)[N+](=O)[O-]
InChIInChI=1S/C6H11NO2/c1-3-5-6(4-2)7(8)9/h5H,3-4H2,1-2H3
InChIKeyLDKGEUAGEISBIX-UHFFFAOYSA-N
XLogP1.97
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-nitrohex-3-ene?
The IUPAC name of 3-nitrohex-3-ene (CID 20950) is 3-nitrohex-3-ene.
What is the SMILES notation for 3-nitrohex-3-ene?
The canonical SMILES for 3-nitrohex-3-ene is CCC=C(CC)[N+](=O)[O-].
What is the InChIKey of 3-nitrohex-3-ene?
The InChIKey is LDKGEUAGEISBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2/c1-3-5-6(4-2)7(8)9/h5H,3-4H2,1-2H3.
What are the key properties of 3-nitrohex-3-ene?
3-nitrohex-3-ene has a molecular weight of 129.16 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitrohex-3-ene is sourced from PubChem (CID 20950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).