6-fluoro-6-methoxy-1-nitro-3-phenylcyclohexa-1,4-diene

C13H12FNO3 — CID 70194972

IUPAC6-fluoro-6-methoxy-1-nitro-3-phenylcyclohexa-1,4-diene
SMILESCOC1(F)C=CC(c2ccccc2)C=C1[N+](=O)[O-]
InChIInChI=1S/C13H12FNO3/c1-18-13(14)8-7-11(9-12(13)15(16)17)10-5-3-2-4-6-10/h2-9,11H,1H3
InChIKeyCMINQBSODFERIN-UHFFFAOYSA-N
MW249.24 g/mol
LogP2.81
Rot. Bonds3

About 6-fluoro-6-methoxy-1-nitro-3-phenylcyclohexa-1,4-diene

6-fluoro-6-methoxy-1-nitro-3-phenylcyclohexa-1,4-diene (PubChem CID 70194972) has the molecular formula C13H12FNO3 and a molecular weight of 249.24 g/mol. Its IUPAC name is 6-fluoro-6-methoxy-1-nitro-3-phenylcyclohexa-1,4-diene.

Molecular Properties

Compound Name6-fluoro-6-methoxy-1-nitro-3-phenylcyclohexa-1,4-diene
PubChem CID70194972
Molecular FormulaC13H12FNO3
Molecular Weight249.24 g/mol
Exact Mass249.08
IUPAC Name6-fluoro-6-methoxy-1-nitro-3-phenylcyclohexa-1,4-diene
SMILESCOC1(F)C=CC(c2ccccc2)C=C1[N+](=O)[O-]
InChIInChI=1S/C13H12FNO3/c1-18-13(14)8-7-11(9-12(13)15(16)17)10-5-3-2-4-6-10/h2-9,11H,1H3
InChIKeyCMINQBSODFERIN-UHFFFAOYSA-N
XLogP2.81
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 6-fluoro-6-methoxy-1-nitro-3-phenylcyclohexa-1,4-diene?
The IUPAC name of 6-fluoro-6-methoxy-1-nitro-3-phenylcyclohexa-1,4-diene (CID 70194972) is 6-fluoro-6-methoxy-1-nitro-3-phenylcyclohexa-1,4-diene.
What is the SMILES notation for 6-fluoro-6-methoxy-1-nitro-3-phenylcyclohexa-1,4-diene?
The canonical SMILES for 6-fluoro-6-methoxy-1-nitro-3-phenylcyclohexa-1,4-diene is COC1(F)C=CC(c2ccccc2)C=C1[N+](=O)[O-].
What is the InChIKey of 6-fluoro-6-methoxy-1-nitro-3-phenylcyclohexa-1,4-diene?
The InChIKey is CMINQBSODFERIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO3/c1-18-13(14)8-7-11(9-12(13)15(16)17)10-5-3-2-4-6-10/h2-9,11H,1H3.
What are the key properties of 6-fluoro-6-methoxy-1-nitro-3-phenylcyclohexa-1,4-diene?
6-fluoro-6-methoxy-1-nitro-3-phenylcyclohexa-1,4-diene has a molecular weight of 249.24 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-6-methoxy-1-nitro-3-phenylcyclohexa-1,4-diene is sourced from PubChem (CID 70194972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).