iron(3+);methylbenzene;dinitrite

C7H7FeN2O4 — CID 156779834

IUPACiron(3+);methylbenzene;dinitrite
SMILESCc1[c-]cccc1.O=N[O-].O=N[O-].[Fe+3]
InChIInChI=1S/C7H7.Fe.2HNO2/c1-7-5-3-2-4-6-7;;2*2-1-3/h2-5H,1H3;;2*(H,2,3)/q-1;+3;;/p-2
InChIKeyYKOLXWKKDLUBOM-UHFFFAOYSA-L
MW238.99 g/mol
LogP2.29
Rot. Bonds

About iron(3+);methylbenzene;dinitrite

iron(3+);methylbenzene;dinitrite (PubChem CID 156779834) has the molecular formula C7H7FeN2O4 and a molecular weight of 238.99 g/mol. Its IUPAC name is iron(3+);methylbenzene;dinitrite.

Molecular Properties

Compound Nameiron(3+);methylbenzene;dinitrite
PubChem CID156779834
Molecular FormulaC7H7FeN2O4
Molecular Weight238.99 g/mol
Exact Mass238.98
IUPAC Nameiron(3+);methylbenzene;dinitrite
SMILESCc1[c-]cccc1.O=N[O-].O=N[O-].[Fe+3]
InChIInChI=1S/C7H7.Fe.2HNO2/c1-7-5-3-2-4-6-7;;2*2-1-3/h2-5H,1H3;;2*(H,2,3)/q-1;+3;;/p-2
InChIKeyYKOLXWKKDLUBOM-UHFFFAOYSA-L
XLogP2.29
TPSA104.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.99
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of iron(3+);methylbenzene;dinitrite?
The IUPAC name of iron(3+);methylbenzene;dinitrite (CID 156779834) is iron(3+);methylbenzene;dinitrite.
What is the SMILES notation for iron(3+);methylbenzene;dinitrite?
The canonical SMILES for iron(3+);methylbenzene;dinitrite is Cc1[c-]cccc1.O=N[O-].O=N[O-].[Fe+3].
What is the InChIKey of iron(3+);methylbenzene;dinitrite?
The InChIKey is YKOLXWKKDLUBOM-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H7.Fe.2HNO2/c1-7-5-3-2-4-6-7;;2*2-1-3/h2-5H,1H3;;2*(H,2,3)/q-1;+3;;/p-2.
What are the key properties of iron(3+);methylbenzene;dinitrite?
iron(3+);methylbenzene;dinitrite has a molecular weight of 238.99 g/mol, XLogP of 2.29, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iron(3+);methylbenzene;dinitrite is sourced from PubChem (CID 156779834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).