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

C9H11F2NO2 — CID 175879811

IUPAC1-(difluoromethyl)-5-ethyl-3-nitrocyclohexa-1,3-diene
SMILESCCC1C=C([N+](=O)[O-])C=C(C(F)F)C1
InChIInChI=1S/C9H11F2NO2/c1-2-6-3-7(9(10)11)5-8(4-6)12(13)14/h4-6,9H,2-3H2,1H3
InChIKeyZBLCETNVZVPGBU-UHFFFAOYSA-N
MW203.19 g/mol
LogP2.77
Rot. Bonds3

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

1-(difluoromethyl)-5-ethyl-3-nitrocyclohexa-1,3-diene (PubChem CID 175879811) has the molecular formula C9H11F2NO2 and a molecular weight of 203.19 g/mol. Its IUPAC name is 1-(difluoromethyl)-5-ethyl-3-nitrocyclohexa-1,3-diene.

Molecular Properties

Compound Name1-(difluoromethyl)-5-ethyl-3-nitrocyclohexa-1,3-diene
PubChem CID175879811
Molecular FormulaC9H11F2NO2
Molecular Weight203.19 g/mol
Exact Mass203.08
IUPAC Name1-(difluoromethyl)-5-ethyl-3-nitrocyclohexa-1,3-diene
SMILESCCC1C=C([N+](=O)[O-])C=C(C(F)F)C1
InChIInChI=1S/C9H11F2NO2/c1-2-6-3-7(9(10)11)5-8(4-6)12(13)14/h4-6,9H,2-3H2,1H3
InChIKeyZBLCETNVZVPGBU-UHFFFAOYSA-N
XLogP2.77
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.19
LogP ≤ 52.77
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-ethyl-3-nitrocyclohexa-1,3-diene?
The IUPAC name of 1-(difluoromethyl)-5-ethyl-3-nitrocyclohexa-1,3-diene (CID 175879811) is 1-(difluoromethyl)-5-ethyl-3-nitrocyclohexa-1,3-diene.
What is the SMILES notation for 1-(difluoromethyl)-5-ethyl-3-nitrocyclohexa-1,3-diene?
The canonical SMILES for 1-(difluoromethyl)-5-ethyl-3-nitrocyclohexa-1,3-diene is CCC1C=C([N+](=O)[O-])C=C(C(F)F)C1.
What is the InChIKey of 1-(difluoromethyl)-5-ethyl-3-nitrocyclohexa-1,3-diene?
The InChIKey is ZBLCETNVZVPGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2NO2/c1-2-6-3-7(9(10)11)5-8(4-6)12(13)14/h4-6,9H,2-3H2,1H3.
What are the key properties of 1-(difluoromethyl)-5-ethyl-3-nitrocyclohexa-1,3-diene?
1-(difluoromethyl)-5-ethyl-3-nitrocyclohexa-1,3-diene has a molecular weight of 203.19 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-5-ethyl-3-nitrocyclohexa-1,3-diene is sourced from PubChem (CID 175879811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).