(E)-3-nitrohex-3-ene

C6H11NO2 — CID 6288476

IUPAC(E)-3-nitrohex-3-ene
SMILESCC/C=C(\CC)[N+](=O)[O-]
InChIInChI=1S/C6H11NO2/c1-3-5-6(4-2)7(8)9/h5H,3-4H2,1-2H3/b6-5+
InChIKeyLDKGEUAGEISBIX-AATRIKPKSA-N
MW129.16 g/mol
LogP1.97
Rot. Bonds3

About (E)-3-nitrohex-3-ene

(E)-3-nitrohex-3-ene (PubChem CID 6288476) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is (E)-3-nitrohex-3-ene.

Molecular Properties

Compound Name(E)-3-nitrohex-3-ene
PubChem CID6288476
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Name(E)-3-nitrohex-3-ene
SMILESCC/C=C(\CC)[N+](=O)[O-]
InChIInChI=1S/C6H11NO2/c1-3-5-6(4-2)7(8)9/h5H,3-4H2,1-2H3/b6-5+
InChIKeyLDKGEUAGEISBIX-AATRIKPKSA-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 (E)-3-nitrohex-3-ene?
The IUPAC name of (E)-3-nitrohex-3-ene (CID 6288476) is (E)-3-nitrohex-3-ene.
What is the SMILES notation for (E)-3-nitrohex-3-ene?
The canonical SMILES for (E)-3-nitrohex-3-ene is CC/C=C(\CC)[N+](=O)[O-].
What is the InChIKey of (E)-3-nitrohex-3-ene?
The InChIKey is LDKGEUAGEISBIX-AATRIKPKSA-N. The full InChI is InChI=1S/C6H11NO2/c1-3-5-6(4-2)7(8)9/h5H,3-4H2,1-2H3/b6-5+.
What are the key properties of (E)-3-nitrohex-3-ene?
(E)-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 (E)-3-nitrohex-3-ene is sourced from PubChem (CID 6288476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).