5-chloro-5-fluoro-6,6-dinitrocyclohexa-1,3-diene

C6H4ClFN2O4 — CID 174393579

IUPAC5-chloro-5-fluoro-6,6-dinitrocyclohexa-1,3-diene
SMILESO=[N+]([O-])C1([N+](=O)[O-])C=CC=CC1(F)Cl
InChIInChI=1S/C6H4ClFN2O4/c7-5(8)3-1-2-4-6(5,9(11)12)10(13)14/h1-4H
InChIKeyWUUIXEIEXSMNMD-UHFFFAOYSA-N
MW222.56 g/mol
LogP1.27
Rot. Bonds2

About 5-chloro-5-fluoro-6,6-dinitrocyclohexa-1,3-diene

5-chloro-5-fluoro-6,6-dinitrocyclohexa-1,3-diene (PubChem CID 174393579) has the molecular formula C6H4ClFN2O4 and a molecular weight of 222.56 g/mol. Its IUPAC name is 5-chloro-5-fluoro-6,6-dinitrocyclohexa-1,3-diene.

Molecular Properties

Compound Name5-chloro-5-fluoro-6,6-dinitrocyclohexa-1,3-diene
PubChem CID174393579
Molecular FormulaC6H4ClFN2O4
Molecular Weight222.56 g/mol
Exact Mass221.98
IUPAC Name5-chloro-5-fluoro-6,6-dinitrocyclohexa-1,3-diene
SMILESO=[N+]([O-])C1([N+](=O)[O-])C=CC=CC1(F)Cl
InChIInChI=1S/C6H4ClFN2O4/c7-5(8)3-1-2-4-6(5,9(11)12)10(13)14/h1-4H
InChIKeyWUUIXEIEXSMNMD-UHFFFAOYSA-N
XLogP1.27
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.56
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-fluoro-6-nitrocyclohexa-2,4-dien-1-one
CID 45090652
5-methyl-5,6,6-trinitrocyclohexa-1,3-diene;1,2-xylene
CID 88684527
6-fluoro-6-nitrocyclohexa-2,4-diene-1-carboxylic acid
CID 87391076
3-chloro-3,4,4-trifluorocyclobutene
CID 19387489
2,6-difluoro-6-nitrocyclohexa-2,4-dien-1-ol
CID 53420663
5-methyl-5-nitro-6-(trifluoromethyl)cyclohexa-1,3-diene
CID 70422162
(1,6-dinitrocyclohexa-2,4-dien-1-yl)methanediol
CID 174717778
beryllium dinitrate
CID 26126
1-nitro-7-oxabicyclo[4.1.0]hepta-2,4-diene
CID 141316475
butane-1,4-diol;[6-(hydroxymethyl)-1,6-dinitrocyclohexa-2,4-dien-1-yl]methanol
CID 160616467
5,5-dichloro-6-nitrocyclohexa-1,3-diene-1-carbaldehyde
CID 173369898
5,5,6,6-tetrafluorocyclohexa-1,3-diene
CID 12676459

Frequently Asked Questions

What is the IUPAC name of 5-chloro-5-fluoro-6,6-dinitrocyclohexa-1,3-diene?
The IUPAC name of 5-chloro-5-fluoro-6,6-dinitrocyclohexa-1,3-diene (CID 174393579) is 5-chloro-5-fluoro-6,6-dinitrocyclohexa-1,3-diene.
What is the SMILES notation for 5-chloro-5-fluoro-6,6-dinitrocyclohexa-1,3-diene?
The canonical SMILES for 5-chloro-5-fluoro-6,6-dinitrocyclohexa-1,3-diene is O=[N+]([O-])C1([N+](=O)[O-])C=CC=CC1(F)Cl.
What is the InChIKey of 5-chloro-5-fluoro-6,6-dinitrocyclohexa-1,3-diene?
The InChIKey is WUUIXEIEXSMNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClFN2O4/c7-5(8)3-1-2-4-6(5,9(11)12)10(13)14/h1-4H.
What are the key properties of 5-chloro-5-fluoro-6,6-dinitrocyclohexa-1,3-diene?
5-chloro-5-fluoro-6,6-dinitrocyclohexa-1,3-diene has a molecular weight of 222.56 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-5-fluoro-6,6-dinitrocyclohexa-1,3-diene is sourced from PubChem (CID 174393579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).