benzene;iron;nitrobenzene

C12H11FeNO2 — CID 174446919

IUPACbenzene;iron;nitrobenzene
SMILESO=[N+]([O-])c1ccccc1.[Fe].c1ccccc1
InChIInChI=1S/C6H5NO2.C6H6.Fe/c8-7(9)6-4-2-1-3-5-6;1-2-4-6-5-3-1;/h1-5H;1-6H;
InChIKeyOEDLHFBDQBHIHD-UHFFFAOYSA-N
MW257.07 g/mol
LogP3.28
Rot. Bonds1

About benzene;iron;nitrobenzene

benzene;iron;nitrobenzene (PubChem CID 174446919) has the molecular formula C12H11FeNO2 and a molecular weight of 257.07 g/mol. Its IUPAC name is benzene;iron;nitrobenzene.

Molecular Properties

Compound Namebenzene;iron;nitrobenzene
PubChem CID174446919
Molecular FormulaC12H11FeNO2
Molecular Weight257.07 g/mol
Exact Mass257.01
IUPAC Namebenzene;iron;nitrobenzene
SMILESO=[N+]([O-])c1ccccc1.[Fe].c1ccccc1
InChIInChI=1S/C6H5NO2.C6H6.Fe/c8-7(9)6-4-2-1-3-5-6;1-2-4-6-5-3-1;/h1-5H;1-6H;
InChIKeyOEDLHFBDQBHIHD-UHFFFAOYSA-N
XLogP3.28
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.07
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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

iron;methane;nitrobenzene
CID 175081715
arsane;nitrobenzene
CID 174282180
azane;nitrobenzene
CID 23197461
calcium nitrobenzene
CID 67916702
azanium nitrobenzene
CID 22989049
iron(3+);nitrobenzene;trichloride
CID 70503336
magnesium;hydride;nitrobenzene
CID 173371093
nitrobenzene;sulfanol
CID 174553859
carbonic acid;nitrobenzene
CID 68662598
carbonic acid;nitrobenzene
CID 158100196
carbon dioxide;nitrobenzene
CID 163592574
carbonic acid;methane;nitrobenzene
CID 173344007

Frequently Asked Questions

What is the IUPAC name of benzene;iron;nitrobenzene?
The IUPAC name of benzene;iron;nitrobenzene (CID 174446919) is benzene;iron;nitrobenzene.
What is the SMILES notation for benzene;iron;nitrobenzene?
The canonical SMILES for benzene;iron;nitrobenzene is O=[N+]([O-])c1ccccc1.[Fe].c1ccccc1.
What is the InChIKey of benzene;iron;nitrobenzene?
The InChIKey is OEDLHFBDQBHIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO2.C6H6.Fe/c8-7(9)6-4-2-1-3-5-6;1-2-4-6-5-3-1;/h1-5H;1-6H;.
What are the key properties of benzene;iron;nitrobenzene?
benzene;iron;nitrobenzene has a molecular weight of 257.07 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;iron;nitrobenzene is sourced from PubChem (CID 174446919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).