5-bromo-5-nitrohex-1-ene

C6H10BrNO2 — CID 15049513

IUPAC5-bromo-5-nitrohex-1-ene
SMILESC=CCCC(C)(Br)[N+](=O)[O-]
InChIInChI=1S/C6H10BrNO2/c1-3-4-5-6(2,7)8(9)10/h3H,1,4-5H2,2H3
InChIKeyFMGHJEBMCSQHAZ-UHFFFAOYSA-N
MW208.05 g/mol
LogP2.34
Rot. Bonds4

About 5-bromo-5-nitrohex-1-ene

5-bromo-5-nitrohex-1-ene (PubChem CID 15049513) has the molecular formula C6H10BrNO2 and a molecular weight of 208.05 g/mol. Its IUPAC name is 5-bromo-5-nitrohex-1-ene.

Molecular Properties

Compound Name5-bromo-5-nitrohex-1-ene
PubChem CID15049513
Molecular FormulaC6H10BrNO2
Molecular Weight208.05 g/mol
Exact Mass206.99
IUPAC Name5-bromo-5-nitrohex-1-ene
SMILESC=CCCC(C)(Br)[N+](=O)[O-]
InChIInChI=1S/C6H10BrNO2/c1-3-4-5-6(2,7)8(9)10/h3H,1,4-5H2,2H3
InChIKeyFMGHJEBMCSQHAZ-UHFFFAOYSA-N
XLogP2.34
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.05
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-5-nitrohex-1-ene?
The IUPAC name of 5-bromo-5-nitrohex-1-ene (CID 15049513) is 5-bromo-5-nitrohex-1-ene.
What is the SMILES notation for 5-bromo-5-nitrohex-1-ene?
The canonical SMILES for 5-bromo-5-nitrohex-1-ene is C=CCCC(C)(Br)[N+](=O)[O-].
What is the InChIKey of 5-bromo-5-nitrohex-1-ene?
The InChIKey is FMGHJEBMCSQHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10BrNO2/c1-3-4-5-6(2,7)8(9)10/h3H,1,4-5H2,2H3.
What are the key properties of 5-bromo-5-nitrohex-1-ene?
5-bromo-5-nitrohex-1-ene has a molecular weight of 208.05 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-5-nitrohex-1-ene is sourced from PubChem (CID 15049513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).