1-(4,6-difluorocyclohexa-2,4-dien-1-yl)-3,5-dinitrobenzene

C12H8F2N2O4 — CID 135337941

IUPAC1-(4,6-difluorocyclohexa-2,4-dien-1-yl)-3,5-dinitrobenzene
SMILESO=[N+]([O-])c1cc(C2C=CC(F)=CC2F)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H8F2N2O4/c13-8-1-2-11(12(14)5-8)7-3-9(15(17)18)6-10(4-7)16(19)20/h1-6,11-12H
InChIKeyVSDRYPNGMSSUEV-UHFFFAOYSA-N
MW282.20 g/mol
LogP3.35
Rot. Bonds3

About 1-(4,6-difluorocyclohexa-2,4-dien-1-yl)-3,5-dinitrobenzene

1-(4,6-difluorocyclohexa-2,4-dien-1-yl)-3,5-dinitrobenzene (PubChem CID 135337941) has the molecular formula C12H8F2N2O4 and a molecular weight of 282.20 g/mol. Its IUPAC name is 1-(4,6-difluorocyclohexa-2,4-dien-1-yl)-3,5-dinitrobenzene.

Molecular Properties

Compound Name1-(4,6-difluorocyclohexa-2,4-dien-1-yl)-3,5-dinitrobenzene
PubChem CID135337941
Molecular FormulaC12H8F2N2O4
Molecular Weight282.20 g/mol
Exact Mass282.05
IUPAC Name1-(4,6-difluorocyclohexa-2,4-dien-1-yl)-3,5-dinitrobenzene
SMILESO=[N+]([O-])c1cc(C2C=CC(F)=CC2F)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H8F2N2O4/c13-8-1-2-11(12(14)5-8)7-3-9(15(17)18)6-10(4-7)16(19)20/h1-6,11-12H
InChIKeyVSDRYPNGMSSUEV-UHFFFAOYSA-N
XLogP3.35
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.20
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(4,6-difluorocyclohexa-2,4-dien-1-yl)-3,5-dinitrobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,4-diazabicyclo[2.2.2]octane;bis(1-iodo-3,5-dinitrobenzene)
CID 139194345
1,2-dibromo-3-fluoro-5-nitrobenzene
CID 118841496
2,6-difluoro-4-nitro-1-oxidopyridin-1-ium
CID 102148866
1-(18F)fluoro-4-nitrobenzene;methane
CID 157351409
lithium (3,5-dinitrophenyl)azanide
CID 139243768
tris(3,5-dinitrophenol);samarium
CID 10818480
1,3-difluoro-5-nitro-2-(trifluoromethyl)benzene
CID 57432868
2,6-dimethyl-4-nitrophenolate
CID 6993803
strontium bis(2,4,6-trinitrophenolate)
CID 90471623
1,3-dinitro-5-(nitromethoxy)benzene
CID 57227824
1,3-difluoro-2-methoxy-5-nitrobenzene
CID 605060
(2,3-difluoro-5-nitrophenyl)phosphane
CID 142842521

Frequently Asked Questions

What is the IUPAC name of 1-(4,6-difluorocyclohexa-2,4-dien-1-yl)-3,5-dinitrobenzene?
The IUPAC name of 1-(4,6-difluorocyclohexa-2,4-dien-1-yl)-3,5-dinitrobenzene (CID 135337941) is 1-(4,6-difluorocyclohexa-2,4-dien-1-yl)-3,5-dinitrobenzene.
What is the SMILES notation for 1-(4,6-difluorocyclohexa-2,4-dien-1-yl)-3,5-dinitrobenzene?
The canonical SMILES for 1-(4,6-difluorocyclohexa-2,4-dien-1-yl)-3,5-dinitrobenzene is O=[N+]([O-])c1cc(C2C=CC(F)=CC2F)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-(4,6-difluorocyclohexa-2,4-dien-1-yl)-3,5-dinitrobenzene?
The InChIKey is VSDRYPNGMSSUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2N2O4/c13-8-1-2-11(12(14)5-8)7-3-9(15(17)18)6-10(4-7)16(19)20/h1-6,11-12H.
What are the key properties of 1-(4,6-difluorocyclohexa-2,4-dien-1-yl)-3,5-dinitrobenzene?
1-(4,6-difluorocyclohexa-2,4-dien-1-yl)-3,5-dinitrobenzene has a molecular weight of 282.20 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-difluorocyclohexa-2,4-dien-1-yl)-3,5-dinitrobenzene is sourced from PubChem (CID 135337941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).