1-(difluoromethyl)-5-methyl-3-nitrocyclohexa-1,3-diene

C8H9F2NO2 — CID 175879824

IUPAC1-(difluoromethyl)-5-methyl-3-nitrocyclohexa-1,3-diene
SMILESCC1C=C([N+](=O)[O-])C=C(C(F)F)C1
InChIInChI=1S/C8H9F2NO2/c1-5-2-6(8(9)10)4-7(3-5)11(12)13/h3-5,8H,2H2,1H3
InChIKeyRIOYIMGAIWPLER-UHFFFAOYSA-N
MW189.16 g/mol
LogP2.38
Rot. Bonds2

About 1-(difluoromethyl)-5-methyl-3-nitrocyclohexa-1,3-diene

1-(difluoromethyl)-5-methyl-3-nitrocyclohexa-1,3-diene (PubChem CID 175879824) has the molecular formula C8H9F2NO2 and a molecular weight of 189.16 g/mol. Its IUPAC name is 1-(difluoromethyl)-5-methyl-3-nitrocyclohexa-1,3-diene.

Molecular Properties

Compound Name1-(difluoromethyl)-5-methyl-3-nitrocyclohexa-1,3-diene
PubChem CID175879824
Molecular FormulaC8H9F2NO2
Molecular Weight189.16 g/mol
Exact Mass189.06
IUPAC Name1-(difluoromethyl)-5-methyl-3-nitrocyclohexa-1,3-diene
SMILESCC1C=C([N+](=O)[O-])C=C(C(F)F)C1
InChIInChI=1S/C8H9F2NO2/c1-5-2-6(8(9)10)4-7(3-5)11(12)13/h3-5,8H,2H2,1H3
InChIKeyRIOYIMGAIWPLER-UHFFFAOYSA-N
XLogP2.38
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.16
LogP ≤ 52.38
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-(difluoromethyl)-5-methyl-3-nitrocyclohexa-1,3-diene?
The IUPAC name of 1-(difluoromethyl)-5-methyl-3-nitrocyclohexa-1,3-diene (CID 175879824) is 1-(difluoromethyl)-5-methyl-3-nitrocyclohexa-1,3-diene.
What is the SMILES notation for 1-(difluoromethyl)-5-methyl-3-nitrocyclohexa-1,3-diene?
The canonical SMILES for 1-(difluoromethyl)-5-methyl-3-nitrocyclohexa-1,3-diene is CC1C=C([N+](=O)[O-])C=C(C(F)F)C1.
What is the InChIKey of 1-(difluoromethyl)-5-methyl-3-nitrocyclohexa-1,3-diene?
The InChIKey is RIOYIMGAIWPLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2NO2/c1-5-2-6(8(9)10)4-7(3-5)11(12)13/h3-5,8H,2H2,1H3.
What are the key properties of 1-(difluoromethyl)-5-methyl-3-nitrocyclohexa-1,3-diene?
1-(difluoromethyl)-5-methyl-3-nitrocyclohexa-1,3-diene has a molecular weight of 189.16 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-5-methyl-3-nitrocyclohexa-1,3-diene is sourced from PubChem (CID 175879824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).