1,3-difluoro-3-(2-nitroethyl)cyclohexa-1,4-diene

C8H9F2NO2 — CID 68854561

IUPAC1,3-difluoro-3-(2-nitroethyl)cyclohexa-1,4-diene
SMILESO=[N+]([O-])CCC1(F)C=CCC(F)=C1
InChIInChI=1S/C8H9F2NO2/c9-7-2-1-3-8(10,6-7)4-5-11(12)13/h1,3,6H,2,4-5H2
InChIKeyLRQBQSDPWKCMNE-UHFFFAOYSA-N
MW189.16 g/mol
LogP2.17
Rot. Bonds3

About 1,3-difluoro-3-(2-nitroethyl)cyclohexa-1,4-diene

1,3-difluoro-3-(2-nitroethyl)cyclohexa-1,4-diene (PubChem CID 68854561) has the molecular formula C8H9F2NO2 and a molecular weight of 189.16 g/mol. Its IUPAC name is 1,3-difluoro-3-(2-nitroethyl)cyclohexa-1,4-diene.

Molecular Properties

Compound Name1,3-difluoro-3-(2-nitroethyl)cyclohexa-1,4-diene
PubChem CID68854561
Molecular FormulaC8H9F2NO2
Molecular Weight189.16 g/mol
Exact Mass189.06
IUPAC Name1,3-difluoro-3-(2-nitroethyl)cyclohexa-1,4-diene
SMILESO=[N+]([O-])CCC1(F)C=CCC(F)=C1
InChIInChI=1S/C8H9F2NO2/c9-7-2-1-3-8(10,6-7)4-5-11(12)13/h1,3,6H,2,4-5H2
InChIKeyLRQBQSDPWKCMNE-UHFFFAOYSA-N
XLogP2.17
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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': 'isolated_alkene', 'substructure': 'N/A'}, {'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 1,3-difluoro-3-(2-nitroethyl)cyclohexa-1,4-diene?
The IUPAC name of 1,3-difluoro-3-(2-nitroethyl)cyclohexa-1,4-diene (CID 68854561) is 1,3-difluoro-3-(2-nitroethyl)cyclohexa-1,4-diene.
What is the SMILES notation for 1,3-difluoro-3-(2-nitroethyl)cyclohexa-1,4-diene?
The canonical SMILES for 1,3-difluoro-3-(2-nitroethyl)cyclohexa-1,4-diene is O=[N+]([O-])CCC1(F)C=CCC(F)=C1.
What is the InChIKey of 1,3-difluoro-3-(2-nitroethyl)cyclohexa-1,4-diene?
The InChIKey is LRQBQSDPWKCMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2NO2/c9-7-2-1-3-8(10,6-7)4-5-11(12)13/h1,3,6H,2,4-5H2.
What are the key properties of 1,3-difluoro-3-(2-nitroethyl)cyclohexa-1,4-diene?
1,3-difluoro-3-(2-nitroethyl)cyclohexa-1,4-diene has a molecular weight of 189.16 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-3-(2-nitroethyl)cyclohexa-1,4-diene is sourced from PubChem (CID 68854561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).