1,2-difluoro-3-[(2S)-1-nitrohex-5-en-2-yl]benzene

C12H13F2NO2 — CID 86681331

IUPAC1,2-difluoro-3-[(2S)-1-nitrohex-5-en-2-yl]benzene
SMILESC=CCC[C@H](C[N+](=O)[O-])c1cccc(F)c1F
InChIInChI=1S/C12H13F2NO2/c1-2-3-5-9(8-15(16)17)10-6-4-7-11(13)12(10)14/h2,4,6-7,9H,1,3,5,8H2/t9-/m1/s1
InChIKeyKUEACAOPCSXZFU-SECBINFHSA-N
MW241.24 g/mol
LogP3.29
Rot. Bonds6

About 1,2-difluoro-3-[(2S)-1-nitrohex-5-en-2-yl]benzene

1,2-difluoro-3-[(2S)-1-nitrohex-5-en-2-yl]benzene (PubChem CID 86681331) has the molecular formula C12H13F2NO2 and a molecular weight of 241.24 g/mol. Its IUPAC name is 1,2-difluoro-3-[(2S)-1-nitrohex-5-en-2-yl]benzene.

Molecular Properties

Compound Name1,2-difluoro-3-[(2S)-1-nitrohex-5-en-2-yl]benzene
PubChem CID86681331
Molecular FormulaC12H13F2NO2
Molecular Weight241.24 g/mol
Exact Mass241.09
IUPAC Name1,2-difluoro-3-[(2S)-1-nitrohex-5-en-2-yl]benzene
SMILESC=CCC[C@H](C[N+](=O)[O-])c1cccc(F)c1F
InChIInChI=1S/C12H13F2NO2/c1-2-3-5-9(8-15(16)17)10-6-4-7-11(13)12(10)14/h2,4,6-7,9H,1,3,5,8H2/t9-/m1/s1
InChIKeyKUEACAOPCSXZFU-SECBINFHSA-N
XLogP3.29
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 53.29
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 1,2-difluoro-3-[(2S)-1-nitrohex-5-en-2-yl]benzene?
The IUPAC name of 1,2-difluoro-3-[(2S)-1-nitrohex-5-en-2-yl]benzene (CID 86681331) is 1,2-difluoro-3-[(2S)-1-nitrohex-5-en-2-yl]benzene.
What is the SMILES notation for 1,2-difluoro-3-[(2S)-1-nitrohex-5-en-2-yl]benzene?
The canonical SMILES for 1,2-difluoro-3-[(2S)-1-nitrohex-5-en-2-yl]benzene is C=CCC[C@H](C[N+](=O)[O-])c1cccc(F)c1F.
What is the InChIKey of 1,2-difluoro-3-[(2S)-1-nitrohex-5-en-2-yl]benzene?
The InChIKey is KUEACAOPCSXZFU-SECBINFHSA-N. The full InChI is InChI=1S/C12H13F2NO2/c1-2-3-5-9(8-15(16)17)10-6-4-7-11(13)12(10)14/h2,4,6-7,9H,1,3,5,8H2/t9-/m1/s1.
What are the key properties of 1,2-difluoro-3-[(2S)-1-nitrohex-5-en-2-yl]benzene?
1,2-difluoro-3-[(2S)-1-nitrohex-5-en-2-yl]benzene has a molecular weight of 241.24 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-3-[(2S)-1-nitrohex-5-en-2-yl]benzene is sourced from PubChem (CID 86681331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).