1,3-difluoro-5-iodo-2,4-dinitrobenzene

C6HF2IN2O4 — CID 87535078

IUPAC1,3-difluoro-5-iodo-2,4-dinitrobenzene
SMILESO=[N+]([O-])c1c(F)cc(I)c([N+](=O)[O-])c1F
InChIInChI=1S/C6HF2IN2O4/c7-2-1-3(9)6(11(14)15)4(8)5(2)10(12)13/h1H
InChIKeyCLPHAVOJVKONNP-UHFFFAOYSA-N
MW329.98 g/mol
LogP2.39
Rot. Bonds2

About 1,3-difluoro-5-iodo-2,4-dinitrobenzene

1,3-difluoro-5-iodo-2,4-dinitrobenzene (PubChem CID 87535078) has the molecular formula C6HF2IN2O4 and a molecular weight of 329.98 g/mol. Its IUPAC name is 1,3-difluoro-5-iodo-2,4-dinitrobenzene.

Molecular Properties

Compound Name1,3-difluoro-5-iodo-2,4-dinitrobenzene
PubChem CID87535078
Molecular FormulaC6HF2IN2O4
Molecular Weight329.98 g/mol
Exact Mass329.89
IUPAC Name1,3-difluoro-5-iodo-2,4-dinitrobenzene
SMILESO=[N+]([O-])c1c(F)cc(I)c([N+](=O)[O-])c1F
InChIInChI=1S/C6HF2IN2O4/c7-2-1-3(9)6(11(14)15)4(8)5(2)10(12)13/h1H
InChIKeyCLPHAVOJVKONNP-UHFFFAOYSA-N
XLogP2.39
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.98
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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

1,3-Dinitrobenzene
CID 7452
Dinitrofluorobenzene
CID 6264
1,3,5-Trinitrobenzene
CID 7434
1,5-Difluoro-2,4-dinitrobenzene
CID 67598
2,4-Dinitroiodobenzene
CID 69730
4-Fluoro-3-nitroaniline
CID 67768
3-Iodo-5-nitroaniline
CID 25225
1-Fluoro-2-nitro-4-azidobenzene
CID 93121
1,3,5-Trifluoro-2-nitrobenzene
CID 67567
2-Fluoro-5-nitroaniline
CID 67785
1,3-Difluoro-2,4-dinitrobenzene
CID 256589
1,2,4-Trifluoro-5-nitrobenzene
CID 75012

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-iodo-2,4-dinitrobenzene?
The IUPAC name of 1,3-difluoro-5-iodo-2,4-dinitrobenzene (CID 87535078) is 1,3-difluoro-5-iodo-2,4-dinitrobenzene.
What is the SMILES notation for 1,3-difluoro-5-iodo-2,4-dinitrobenzene?
The canonical SMILES for 1,3-difluoro-5-iodo-2,4-dinitrobenzene is O=[N+]([O-])c1c(F)cc(I)c([N+](=O)[O-])c1F.
What is the InChIKey of 1,3-difluoro-5-iodo-2,4-dinitrobenzene?
The InChIKey is CLPHAVOJVKONNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HF2IN2O4/c7-2-1-3(9)6(11(14)15)4(8)5(2)10(12)13/h1H.
What are the key properties of 1,3-difluoro-5-iodo-2,4-dinitrobenzene?
1,3-difluoro-5-iodo-2,4-dinitrobenzene has a molecular weight of 329.98 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-iodo-2,4-dinitrobenzene is sourced from PubChem (CID 87535078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).