iron(2+);bis(3-methylaniline);oxalate

C16H18FeN2O4 — CID 3058289

IUPACiron(2+);bis(3-methylaniline);oxalate
SMILESCc1cccc(N)c1.Cc1cccc(N)c1.O=C([O-])C(=O)[O-].[Fe+2]
InChIInChI=1S/2C7H9N.C2H2O4.Fe/c2*1-6-3-2-4-7(8)5-6;3-1(4)2(5)6;/h2*2-5H,8H2,1H3;(H,3,4)(H,5,6);/q;;;+2/p-2
InChIKeyPUBKXWOSWIZFPJ-UHFFFAOYSA-L
MW358.18 g/mol
LogP-0.36
Rot. Bonds

About iron(2+);bis(3-methylaniline);oxalate

iron(2+);bis(3-methylaniline);oxalate (PubChem CID 3058289) has the molecular formula C16H18FeN2O4 and a molecular weight of 358.18 g/mol. Its IUPAC name is iron(2+);bis(3-methylaniline);oxalate.

Molecular Properties

Compound Nameiron(2+);bis(3-methylaniline);oxalate
PubChem CID3058289
Molecular FormulaC16H18FeN2O4
Molecular Weight358.18 g/mol
Exact Mass358.06
IUPAC Nameiron(2+);bis(3-methylaniline);oxalate
SMILESCc1cccc(N)c1.Cc1cccc(N)c1.O=C([O-])C(=O)[O-].[Fe+2]
InChIInChI=1S/2C7H9N.C2H2O4.Fe/c2*1-6-3-2-4-7(8)5-6;3-1(4)2(5)6;/h2*2-5H,8H2,1H3;(H,3,4)(H,5,6);/q;;;+2/p-2
InChIKeyPUBKXWOSWIZFPJ-UHFFFAOYSA-L
XLogP-0.36
TPSA132.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.18
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of iron(2+);bis(3-methylaniline);oxalate?
The IUPAC name of iron(2+);bis(3-methylaniline);oxalate (CID 3058289) is iron(2+);bis(3-methylaniline);oxalate.
What is the SMILES notation for iron(2+);bis(3-methylaniline);oxalate?
The canonical SMILES for iron(2+);bis(3-methylaniline);oxalate is Cc1cccc(N)c1.Cc1cccc(N)c1.O=C([O-])C(=O)[O-].[Fe+2].
What is the InChIKey of iron(2+);bis(3-methylaniline);oxalate?
The InChIKey is PUBKXWOSWIZFPJ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H9N.C2H2O4.Fe/c2*1-6-3-2-4-7(8)5-6;3-1(4)2(5)6;/h2*2-5H,8H2,1H3;(H,3,4)(H,5,6);/q;;;+2/p-2.
What are the key properties of iron(2+);bis(3-methylaniline);oxalate?
iron(2+);bis(3-methylaniline);oxalate has a molecular weight of 358.18 g/mol, XLogP of -0.36, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);bis(3-methylaniline);oxalate is sourced from PubChem (CID 3058289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).