2-iodo-1,3,4,5-tetranitrobenzene

C6HIN4O8 — CID 13333982

IUPAC2-iodo-1,3,4,5-tetranitrobenzene
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c([N+](=O)[O-])c([N+](=O)[O-])c1I
InChIInChI=1S/C6HIN4O8/c7-4-2(8(12)13)1-3(9(14)15)5(10(16)17)6(4)11(18)19/h1H
InChIKeyIPMCWKMYRKUKCN-UHFFFAOYSA-N
MW384.00 g/mol
LogP1.92
Rot. Bonds4

About 2-iodo-1,3,4,5-tetranitrobenzene

2-iodo-1,3,4,5-tetranitrobenzene (PubChem CID 13333982) has the molecular formula C6HIN4O8 and a molecular weight of 384.00 g/mol. Its IUPAC name is 2-iodo-1,3,4,5-tetranitrobenzene.

Molecular Properties

Compound Name2-iodo-1,3,4,5-tetranitrobenzene
PubChem CID13333982
Molecular FormulaC6HIN4O8
Molecular Weight384.00 g/mol
Exact Mass383.88
IUPAC Name2-iodo-1,3,4,5-tetranitrobenzene
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c([N+](=O)[O-])c([N+](=O)[O-])c1I
InChIInChI=1S/C6HIN4O8/c7-4-2(8(12)13)1-3(9(14)15)5(10(16)17)6(4)11(18)19/h1H
InChIKeyIPMCWKMYRKUKCN-UHFFFAOYSA-N
XLogP1.92
TPSA172.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.00
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

2-bromo-1,3,4,5-tetranitrobenzene
CID 13213783
1-chloro-3-iodo-2,4-dinitrobenzene
CID 87721724
silver;2,4,6-trinitrobenzene-1,3-diolate
CID 87355532
2,4,6-trinitrobenzene-1,3-diol
CID 20534541
2-iodo-1,3-dinitro-5-(trifluoromethyl)benzene
CID 141165200
λ2-plumbane;2,4,6-trinitrobenzene-1,3-diol
CID 173370701
1-iodo-2,4,5-trinitronaphthalene
CID 71371796
1,2,3-trinitronaphthalene
CID 22719066
CID 158436799
CID 158436799
tris(2,3,4-trinitrophenyl)phosphane
CID 90109188
4,5-dinitrobenzene-1,2,3-triol
CID 19107665
4,5-dinitrobenzene-1,3-diamine
CID 22168448

Frequently Asked Questions

What is the IUPAC name of 2-iodo-1,3,4,5-tetranitrobenzene?
The IUPAC name of 2-iodo-1,3,4,5-tetranitrobenzene (CID 13333982) is 2-iodo-1,3,4,5-tetranitrobenzene.
What is the SMILES notation for 2-iodo-1,3,4,5-tetranitrobenzene?
The canonical SMILES for 2-iodo-1,3,4,5-tetranitrobenzene is O=[N+]([O-])c1cc([N+](=O)[O-])c([N+](=O)[O-])c([N+](=O)[O-])c1I.
What is the InChIKey of 2-iodo-1,3,4,5-tetranitrobenzene?
The InChIKey is IPMCWKMYRKUKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HIN4O8/c7-4-2(8(12)13)1-3(9(14)15)5(10(16)17)6(4)11(18)19/h1H.
What are the key properties of 2-iodo-1,3,4,5-tetranitrobenzene?
2-iodo-1,3,4,5-tetranitrobenzene has a molecular weight of 384.00 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-1,3,4,5-tetranitrobenzene is sourced from PubChem (CID 13333982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).