3-fluoro-1,6-dimethyl-6-nitrocyclohexa-1,3-diene

C8H10FNO2 — CID 146970433

IUPAC3-fluoro-1,6-dimethyl-6-nitrocyclohexa-1,3-diene
SMILESCC1=CC(F)=CCC1(C)[N+](=O)[O-]
InChIInChI=1S/C8H10FNO2/c1-6-5-7(9)3-4-8(6,2)10(11)12/h3,5H,4H2,1-2H3
InChIKeyAMHWSCCTOALMTE-UHFFFAOYSA-N
MW171.17 g/mol
LogP2.23
Rot. Bonds1

About 3-fluoro-1,6-dimethyl-6-nitrocyclohexa-1,3-diene

3-fluoro-1,6-dimethyl-6-nitrocyclohexa-1,3-diene (PubChem CID 146970433) has the molecular formula C8H10FNO2 and a molecular weight of 171.17 g/mol. Its IUPAC name is 3-fluoro-1,6-dimethyl-6-nitrocyclohexa-1,3-diene.

Molecular Properties

Compound Name3-fluoro-1,6-dimethyl-6-nitrocyclohexa-1,3-diene
PubChem CID146970433
Molecular FormulaC8H10FNO2
Molecular Weight171.17 g/mol
Exact Mass171.07
IUPAC Name3-fluoro-1,6-dimethyl-6-nitrocyclohexa-1,3-diene
SMILESCC1=CC(F)=CCC1(C)[N+](=O)[O-]
InChIInChI=1S/C8H10FNO2/c1-6-5-7(9)3-4-8(6,2)10(11)12/h3,5H,4H2,1-2H3
InChIKeyAMHWSCCTOALMTE-UHFFFAOYSA-N
XLogP2.23
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.17
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 3-fluoro-1,6-dimethyl-6-nitrocyclohexa-1,3-diene?
The IUPAC name of 3-fluoro-1,6-dimethyl-6-nitrocyclohexa-1,3-diene (CID 146970433) is 3-fluoro-1,6-dimethyl-6-nitrocyclohexa-1,3-diene.
What is the SMILES notation for 3-fluoro-1,6-dimethyl-6-nitrocyclohexa-1,3-diene?
The canonical SMILES for 3-fluoro-1,6-dimethyl-6-nitrocyclohexa-1,3-diene is CC1=CC(F)=CCC1(C)[N+](=O)[O-].
What is the InChIKey of 3-fluoro-1,6-dimethyl-6-nitrocyclohexa-1,3-diene?
The InChIKey is AMHWSCCTOALMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10FNO2/c1-6-5-7(9)3-4-8(6,2)10(11)12/h3,5H,4H2,1-2H3.
What are the key properties of 3-fluoro-1,6-dimethyl-6-nitrocyclohexa-1,3-diene?
3-fluoro-1,6-dimethyl-6-nitrocyclohexa-1,3-diene has a molecular weight of 171.17 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1,6-dimethyl-6-nitrocyclohexa-1,3-diene is sourced from PubChem (CID 146970433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).