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

C8H10FNO2 — CID 163666620

IUPAC1-fluoro-3,6-dimethyl-6-nitrocyclohexa-1,3-diene
SMILESCC1=CCC(C)([N+](=O)[O-])C(F)=C1
InChIInChI=1S/C8H10FNO2/c1-6-3-4-8(2,10(11)12)7(9)5-6/h3,5H,4H2,1-2H3
InChIKeyIZAOHVQYTGCYRO-UHFFFAOYSA-N
MW171.17 g/mol
LogP2.23
Rot. Bonds1

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

1-fluoro-3,6-dimethyl-6-nitrocyclohexa-1,3-diene (PubChem CID 163666620) has the molecular formula C8H10FNO2 and a molecular weight of 171.17 g/mol. Its IUPAC name is 1-fluoro-3,6-dimethyl-6-nitrocyclohexa-1,3-diene.

Molecular Properties

Compound Name1-fluoro-3,6-dimethyl-6-nitrocyclohexa-1,3-diene
PubChem CID163666620
Molecular FormulaC8H10FNO2
Molecular Weight171.17 g/mol
Exact Mass171.07
IUPAC Name1-fluoro-3,6-dimethyl-6-nitrocyclohexa-1,3-diene
SMILESCC1=CCC(C)([N+](=O)[O-])C(F)=C1
InChIInChI=1S/C8H10FNO2/c1-6-3-4-8(2,10(11)12)7(9)5-6/h3,5H,4H2,1-2H3
InChIKeyIZAOHVQYTGCYRO-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 1-fluoro-3,6-dimethyl-6-nitrocyclohexa-1,3-diene?
The IUPAC name of 1-fluoro-3,6-dimethyl-6-nitrocyclohexa-1,3-diene (CID 163666620) is 1-fluoro-3,6-dimethyl-6-nitrocyclohexa-1,3-diene.
What is the SMILES notation for 1-fluoro-3,6-dimethyl-6-nitrocyclohexa-1,3-diene?
The canonical SMILES for 1-fluoro-3,6-dimethyl-6-nitrocyclohexa-1,3-diene is CC1=CCC(C)([N+](=O)[O-])C(F)=C1.
What is the InChIKey of 1-fluoro-3,6-dimethyl-6-nitrocyclohexa-1,3-diene?
The InChIKey is IZAOHVQYTGCYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10FNO2/c1-6-3-4-8(2,10(11)12)7(9)5-6/h3,5H,4H2,1-2H3.
What are the key properties of 1-fluoro-3,6-dimethyl-6-nitrocyclohexa-1,3-diene?
1-fluoro-3,6-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 1-fluoro-3,6-dimethyl-6-nitrocyclohexa-1,3-diene is sourced from PubChem (CID 163666620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).