2-[4-(2,5-dihydroxyphenyl)iminobutylideneamino]benzene-1,4-diol;iron

C16H16FeN2O4 — CID 102601007

IUPAC2-[4-(2,5-dihydroxyphenyl)iminobutylideneamino]benzene-1,4-diol;iron
SMILESOc1ccc(O)c(/N=C/CC/C=N/c2cc(O)ccc2O)c1.[Fe]
InChIInChI=1S/C16H16N2O4.Fe/c19-11-3-5-15(21)13(9-11)17-7-1-2-8-18-14-10-12(20)4-6-16(14)22;/h3-10,19-22H,1-2H2;/b17-7+,18-8+;
InChIKeyBMPBVCNMDGZKQB-YNZVUPBFSA-N
MW356.16 g/mol
LogP3.39
Rot. Bonds5

About 2-[4-(2,5-dihydroxyphenyl)iminobutylideneamino]benzene-1,4-diol;iron

2-[4-(2,5-dihydroxyphenyl)iminobutylideneamino]benzene-1,4-diol;iron (PubChem CID 102601007) has the molecular formula C16H16FeN2O4 and a molecular weight of 356.16 g/mol. Its IUPAC name is 2-[4-(2,5-dihydroxyphenyl)iminobutylideneamino]benzene-1,4-diol;iron.

Molecular Properties

Compound Name2-[4-(2,5-dihydroxyphenyl)iminobutylideneamino]benzene-1,4-diol;iron
PubChem CID102601007
Molecular FormulaC16H16FeN2O4
Molecular Weight356.16 g/mol
Exact Mass356.05
IUPAC Name2-[4-(2,5-dihydroxyphenyl)iminobutylideneamino]benzene-1,4-diol;iron
SMILESOc1ccc(O)c(/N=C/CC/C=N/c2cc(O)ccc2O)c1.[Fe]
InChIInChI=1S/C16H16N2O4.Fe/c19-11-3-5-15(21)13(9-11)17-7-1-2-8-18-14-10-12(20)4-6-16(14)22;/h3-10,19-22H,1-2H2;/b17-7+,18-8+;
InChIKeyBMPBVCNMDGZKQB-YNZVUPBFSA-N
XLogP3.39
TPSA105.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.16
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[4-(2,5-dihydroxyphenyl)iminobutylideneamino]benzene-1,4-diol;iron with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dihydroxyphenyl)iminobutylideneamino]benzene-1,4-diol;iron?
The IUPAC name of 2-[4-(2,5-dihydroxyphenyl)iminobutylideneamino]benzene-1,4-diol;iron (CID 102601007) is 2-[4-(2,5-dihydroxyphenyl)iminobutylideneamino]benzene-1,4-diol;iron.
What is the SMILES notation for 2-[4-(2,5-dihydroxyphenyl)iminobutylideneamino]benzene-1,4-diol;iron?
The canonical SMILES for 2-[4-(2,5-dihydroxyphenyl)iminobutylideneamino]benzene-1,4-diol;iron is Oc1ccc(O)c(/N=C/CC/C=N/c2cc(O)ccc2O)c1.[Fe].
What is the InChIKey of 2-[4-(2,5-dihydroxyphenyl)iminobutylideneamino]benzene-1,4-diol;iron?
The InChIKey is BMPBVCNMDGZKQB-YNZVUPBFSA-N. The full InChI is InChI=1S/C16H16N2O4.Fe/c19-11-3-5-15(21)13(9-11)17-7-1-2-8-18-14-10-12(20)4-6-16(14)22;/h3-10,19-22H,1-2H2;/b17-7+,18-8+;.
What are the key properties of 2-[4-(2,5-dihydroxyphenyl)iminobutylideneamino]benzene-1,4-diol;iron?
2-[4-(2,5-dihydroxyphenyl)iminobutylideneamino]benzene-1,4-diol;iron has a molecular weight of 356.16 g/mol, XLogP of 3.39, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dihydroxyphenyl)iminobutylideneamino]benzene-1,4-diol;iron is sourced from PubChem (CID 102601007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).