2-chloro-4-fluoro-1-[(1R,6S)-6-nitrocyclohex-3-en-1-yl]benzene

C12H11ClFNO2 — CID 68770666

IUPAC2-chloro-4-fluoro-1-[(1R,6S)-6-nitrocyclohex-3-en-1-yl]benzene
SMILESO=[N+]([O-])[C@H]1CC=CC[C@@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C12H11ClFNO2/c13-11-7-8(14)5-6-9(11)10-3-1-2-4-12(10)15(16)17/h1-2,5-7,10,12H,3-4H2/t10-,12+/m1/s1
InChIKeyLJQDJCTYVSFTJJ-PWSUYJOCSA-N
MW255.68 g/mol
LogP3.56
Rot. Bonds2

About 2-chloro-4-fluoro-1-[(1R,6S)-6-nitrocyclohex-3-en-1-yl]benzene

2-chloro-4-fluoro-1-[(1R,6S)-6-nitrocyclohex-3-en-1-yl]benzene (PubChem CID 68770666) has the molecular formula C12H11ClFNO2 and a molecular weight of 255.68 g/mol. Its IUPAC name is 2-chloro-4-fluoro-1-[(1R,6S)-6-nitrocyclohex-3-en-1-yl]benzene.

Molecular Properties

Compound Name2-chloro-4-fluoro-1-[(1R,6S)-6-nitrocyclohex-3-en-1-yl]benzene
PubChem CID68770666
Molecular FormulaC12H11ClFNO2
Molecular Weight255.68 g/mol
Exact Mass255.05
IUPAC Name2-chloro-4-fluoro-1-[(1R,6S)-6-nitrocyclohex-3-en-1-yl]benzene
SMILESO=[N+]([O-])[C@H]1CC=CC[C@@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C12H11ClFNO2/c13-11-7-8(14)5-6-9(11)10-3-1-2-4-12(10)15(16)17/h1-2,5-7,10,12H,3-4H2/t10-,12+/m1/s1
InChIKeyLJQDJCTYVSFTJJ-PWSUYJOCSA-N
XLogP3.56
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.68
LogP ≤ 53.56
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 2-chloro-4-fluoro-1-[(1R,6S)-6-nitrocyclohex-3-en-1-yl]benzene?
The IUPAC name of 2-chloro-4-fluoro-1-[(1R,6S)-6-nitrocyclohex-3-en-1-yl]benzene (CID 68770666) is 2-chloro-4-fluoro-1-[(1R,6S)-6-nitrocyclohex-3-en-1-yl]benzene.
What is the SMILES notation for 2-chloro-4-fluoro-1-[(1R,6S)-6-nitrocyclohex-3-en-1-yl]benzene?
The canonical SMILES for 2-chloro-4-fluoro-1-[(1R,6S)-6-nitrocyclohex-3-en-1-yl]benzene is O=[N+]([O-])[C@H]1CC=CC[C@@H]1c1ccc(F)cc1Cl.
What is the InChIKey of 2-chloro-4-fluoro-1-[(1R,6S)-6-nitrocyclohex-3-en-1-yl]benzene?
The InChIKey is LJQDJCTYVSFTJJ-PWSUYJOCSA-N. The full InChI is InChI=1S/C12H11ClFNO2/c13-11-7-8(14)5-6-9(11)10-3-1-2-4-12(10)15(16)17/h1-2,5-7,10,12H,3-4H2/t10-,12+/m1/s1.
What are the key properties of 2-chloro-4-fluoro-1-[(1R,6S)-6-nitrocyclohex-3-en-1-yl]benzene?
2-chloro-4-fluoro-1-[(1R,6S)-6-nitrocyclohex-3-en-1-yl]benzene has a molecular weight of 255.68 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-1-[(1R,6S)-6-nitrocyclohex-3-en-1-yl]benzene is sourced from PubChem (CID 68770666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).