(E)-1-nitrohex-3-ene

C6H11NO2 — CID 10844409

IUPAC(E)-1-nitrohex-3-ene
SMILESCC/C=C/CC[N+](=O)[O-]
InChIInChI=1S/C6H11NO2/c1-2-3-4-5-6-7(8)9/h3-4H,2,5-6H2,1H3/b4-3+
InChIKeyISUQZQROYSBVCF-ONEGZZNKSA-N
MW129.16 g/mol
LogP1.62
Rot. Bonds4

About (E)-1-nitrohex-3-ene

(E)-1-nitrohex-3-ene (PubChem CID 10844409) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is (E)-1-nitrohex-3-ene.

Molecular Properties

Compound Name(E)-1-nitrohex-3-ene
PubChem CID10844409
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Name(E)-1-nitrohex-3-ene
SMILESCC/C=C/CC[N+](=O)[O-]
InChIInChI=1S/C6H11NO2/c1-2-3-4-5-6-7(8)9/h3-4H,2,5-6H2,1H3/b4-3+
InChIKeyISUQZQROYSBVCF-ONEGZZNKSA-N
XLogP1.62
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 51.62
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 (E)-1-nitrohex-3-ene?
The IUPAC name of (E)-1-nitrohex-3-ene (CID 10844409) is (E)-1-nitrohex-3-ene.
What is the SMILES notation for (E)-1-nitrohex-3-ene?
The canonical SMILES for (E)-1-nitrohex-3-ene is CC/C=C/CC[N+](=O)[O-].
What is the InChIKey of (E)-1-nitrohex-3-ene?
The InChIKey is ISUQZQROYSBVCF-ONEGZZNKSA-N. The full InChI is InChI=1S/C6H11NO2/c1-2-3-4-5-6-7(8)9/h3-4H,2,5-6H2,1H3/b4-3+.
What are the key properties of (E)-1-nitrohex-3-ene?
(E)-1-nitrohex-3-ene has a molecular weight of 129.16 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-nitrohex-3-ene is sourced from PubChem (CID 10844409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).