1,5-difluoro-6-methyl-4-nitrocyclohexa-1,3-diene

C7H7F2NO2 — CID 126490521

IUPAC1,5-difluoro-6-methyl-4-nitrocyclohexa-1,3-diene
SMILESCC1C(F)=CC=C([N+](=O)[O-])C1F
InChIInChI=1S/C7H7F2NO2/c1-4-5(8)2-3-6(7(4)9)10(11)12/h2-4,7H,1H3
InChIKeyCCUKENUCJNGSCB-UHFFFAOYSA-N
MW175.13 g/mol
LogP1.99
Rot. Bonds1

About 1,5-difluoro-6-methyl-4-nitrocyclohexa-1,3-diene

1,5-difluoro-6-methyl-4-nitrocyclohexa-1,3-diene (PubChem CID 126490521) has the molecular formula C7H7F2NO2 and a molecular weight of 175.13 g/mol. Its IUPAC name is 1,5-difluoro-6-methyl-4-nitrocyclohexa-1,3-diene.

Molecular Properties

Compound Name1,5-difluoro-6-methyl-4-nitrocyclohexa-1,3-diene
PubChem CID126490521
Molecular FormulaC7H7F2NO2
Molecular Weight175.13 g/mol
Exact Mass175.04
IUPAC Name1,5-difluoro-6-methyl-4-nitrocyclohexa-1,3-diene
SMILESCC1C(F)=CC=C([N+](=O)[O-])C1F
InChIInChI=1S/C7H7F2NO2/c1-4-5(8)2-3-6(7(4)9)10(11)12/h2-4,7H,1H3
InChIKeyCCUKENUCJNGSCB-UHFFFAOYSA-N
XLogP1.99
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.13
LogP ≤ 51.99
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-6-methyl-4-nitrocyclohexa-1,3-diene?
The IUPAC name of 1,5-difluoro-6-methyl-4-nitrocyclohexa-1,3-diene (CID 126490521) is 1,5-difluoro-6-methyl-4-nitrocyclohexa-1,3-diene.
What is the SMILES notation for 1,5-difluoro-6-methyl-4-nitrocyclohexa-1,3-diene?
The canonical SMILES for 1,5-difluoro-6-methyl-4-nitrocyclohexa-1,3-diene is CC1C(F)=CC=C([N+](=O)[O-])C1F.
What is the InChIKey of 1,5-difluoro-6-methyl-4-nitrocyclohexa-1,3-diene?
The InChIKey is CCUKENUCJNGSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F2NO2/c1-4-5(8)2-3-6(7(4)9)10(11)12/h2-4,7H,1H3.
What are the key properties of 1,5-difluoro-6-methyl-4-nitrocyclohexa-1,3-diene?
1,5-difluoro-6-methyl-4-nitrocyclohexa-1,3-diene has a molecular weight of 175.13 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-difluoro-6-methyl-4-nitrocyclohexa-1,3-diene is sourced from PubChem (CID 126490521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).