1,5-difluoro-5,6-dimethyl-6-nitrocyclohexa-1,3-diene

C8H9F2NO2 — CID 175968597

IUPAC1,5-difluoro-5,6-dimethyl-6-nitrocyclohexa-1,3-diene
SMILESCC1(F)C=CC=C(F)C1(C)[N+](=O)[O-]
InChIInChI=1S/C8H9F2NO2/c1-7(10)5-3-4-6(9)8(7,2)11(12)13/h3-5H,1-2H3
InChIKeyQECCIFVKSANYIJ-UHFFFAOYSA-N
MW189.16 g/mol
LogP2.17
Rot. Bonds1

About 1,5-difluoro-5,6-dimethyl-6-nitrocyclohexa-1,3-diene

1,5-difluoro-5,6-dimethyl-6-nitrocyclohexa-1,3-diene (PubChem CID 175968597) has the molecular formula C8H9F2NO2 and a molecular weight of 189.16 g/mol. Its IUPAC name is 1,5-difluoro-5,6-dimethyl-6-nitrocyclohexa-1,3-diene.

Molecular Properties

Compound Name1,5-difluoro-5,6-dimethyl-6-nitrocyclohexa-1,3-diene
PubChem CID175968597
Molecular FormulaC8H9F2NO2
Molecular Weight189.16 g/mol
Exact Mass189.06
IUPAC Name1,5-difluoro-5,6-dimethyl-6-nitrocyclohexa-1,3-diene
SMILESCC1(F)C=CC=C(F)C1(C)[N+](=O)[O-]
InChIInChI=1S/C8H9F2NO2/c1-7(10)5-3-4-6(9)8(7,2)11(12)13/h3-5H,1-2H3
InChIKeyQECCIFVKSANYIJ-UHFFFAOYSA-N
XLogP2.17
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.16
LogP ≤ 52.17
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 1,5-difluoro-5,6-dimethyl-6-nitrocyclohexa-1,3-diene?
The IUPAC name of 1,5-difluoro-5,6-dimethyl-6-nitrocyclohexa-1,3-diene (CID 175968597) is 1,5-difluoro-5,6-dimethyl-6-nitrocyclohexa-1,3-diene.
What is the SMILES notation for 1,5-difluoro-5,6-dimethyl-6-nitrocyclohexa-1,3-diene?
The canonical SMILES for 1,5-difluoro-5,6-dimethyl-6-nitrocyclohexa-1,3-diene is CC1(F)C=CC=C(F)C1(C)[N+](=O)[O-].
What is the InChIKey of 1,5-difluoro-5,6-dimethyl-6-nitrocyclohexa-1,3-diene?
The InChIKey is QECCIFVKSANYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2NO2/c1-7(10)5-3-4-6(9)8(7,2)11(12)13/h3-5H,1-2H3.
What are the key properties of 1,5-difluoro-5,6-dimethyl-6-nitrocyclohexa-1,3-diene?
1,5-difluoro-5,6-dimethyl-6-nitrocyclohexa-1,3-diene has a molecular weight of 189.16 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-difluoro-5,6-dimethyl-6-nitrocyclohexa-1,3-diene is sourced from PubChem (CID 175968597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).