cyclopenta-1,3-diene;N-(4-cyclopenta-1,3-dien-1-ylphenyl)-1-(3-nitrophenyl)methanimine;iron(2+)

C23H18FeN2O2 — CID 4059934

IUPACcyclopenta-1,3-diene;N-(4-cyclopenta-1,3-dien-1-ylphenyl)-1-(3-nitrophenyl)methanimine;iron(2+)
SMILESO=[N+]([O-])c1cccc(/C=N/c2ccc(-c3ccc[cH-]3)cc2)c1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C18H13N2O2.C5H5.Fe/c21-20(22)18-7-3-4-14(12-18)13-19-17-10-8-16(9-11-17)15-5-1-2-6-15;1-2-4-5-3-1;/h1-13H;1-5H;/q2*-1;+2/b19-13+;;
InChIKeyYDOCQRDBZPRSLE-BWSKXRJVSA-N
MW410.25 g/mol
LogP6.13
Rot. Bonds4

About cyclopenta-1,3-diene;N-(4-cyclopenta-1,3-dien-1-ylphenyl)-1-(3-nitrophenyl)methanimine;iron(2+)

cyclopenta-1,3-diene;N-(4-cyclopenta-1,3-dien-1-ylphenyl)-1-(3-nitrophenyl)methanimine;iron(2+) (PubChem CID 4059934) has the molecular formula C23H18FeN2O2 and a molecular weight of 410.25 g/mol. Its IUPAC name is cyclopenta-1,3-diene;N-(4-cyclopenta-1,3-dien-1-ylphenyl)-1-(3-nitrophenyl)methanimine;iron(2+).

Molecular Properties

Compound Namecyclopenta-1,3-diene;N-(4-cyclopenta-1,3-dien-1-ylphenyl)-1-(3-nitrophenyl)methanimine;iron(2+)
PubChem CID4059934
Molecular FormulaC23H18FeN2O2
Molecular Weight410.25 g/mol
Exact Mass410.07
IUPAC Namecyclopenta-1,3-diene;N-(4-cyclopenta-1,3-dien-1-ylphenyl)-1-(3-nitrophenyl)methanimine;iron(2+)
SMILESO=[N+]([O-])c1cccc(/C=N/c2ccc(-c3ccc[cH-]3)cc2)c1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C18H13N2O2.C5H5.Fe/c21-20(22)18-7-3-4-14(12-18)13-19-17-10-8-16(9-11-17)15-5-1-2-6-15;1-2-4-5-3-1;/h1-13H;1-5H;/q2*-1;+2/b19-13+;;
InChIKeyYDOCQRDBZPRSLE-BWSKXRJVSA-N
XLogP6.13
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.25
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

4-[(3-nitrophenyl)methylideneamino]benzonitrile
CID 67289282
1-(3-nitrophenyl)-N-pyridin-2-ylmethanimine
CID 692052
N-(2,6-dichlorophenyl)-1-(3-nitrophenyl)methanimine
CID 927284
N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(3-nitrophenyl)methanimine
CID 1018484
CID 175409039
CID 175409039
3-[(3-nitrophenyl)methylideneamino]benzoic acid
CID 961392
N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(3-nitrophenyl)methanimine
CID 4511190
1-(3-nitrophenyl)-N-[8-[(3-nitrophenyl)methylideneamino]octyl]methanimine
CID 139068600
N-(2-fluoro-5-nitrophenyl)-1-(3-nitrophenyl)methanimine
CID 5105784
N-[(3-nitrophenyl)methylideneamino]propan-2-imine
CID 778583
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
5-nitro-N-[(3-nitrophenyl)methylideneamino]pyrimidin-2-amine
CID 171665795

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;N-(4-cyclopenta-1,3-dien-1-ylphenyl)-1-(3-nitrophenyl)methanimine;iron(2+)?
The IUPAC name of cyclopenta-1,3-diene;N-(4-cyclopenta-1,3-dien-1-ylphenyl)-1-(3-nitrophenyl)methanimine;iron(2+) (CID 4059934) is cyclopenta-1,3-diene;N-(4-cyclopenta-1,3-dien-1-ylphenyl)-1-(3-nitrophenyl)methanimine;iron(2+).
What is the SMILES notation for cyclopenta-1,3-diene;N-(4-cyclopenta-1,3-dien-1-ylphenyl)-1-(3-nitrophenyl)methanimine;iron(2+)?
The canonical SMILES for cyclopenta-1,3-diene;N-(4-cyclopenta-1,3-dien-1-ylphenyl)-1-(3-nitrophenyl)methanimine;iron(2+) is O=[N+]([O-])c1cccc(/C=N/c2ccc(-c3ccc[cH-]3)cc2)c1.[Fe+2].c1cc[cH-]c1.
What is the InChIKey of cyclopenta-1,3-diene;N-(4-cyclopenta-1,3-dien-1-ylphenyl)-1-(3-nitrophenyl)methanimine;iron(2+)?
The InChIKey is YDOCQRDBZPRSLE-BWSKXRJVSA-N. The full InChI is InChI=1S/C18H13N2O2.C5H5.Fe/c21-20(22)18-7-3-4-14(12-18)13-19-17-10-8-16(9-11-17)15-5-1-2-6-15;1-2-4-5-3-1;/h1-13H;1-5H;/q2*-1;+2/b19-13+;;.
What are the key properties of cyclopenta-1,3-diene;N-(4-cyclopenta-1,3-dien-1-ylphenyl)-1-(3-nitrophenyl)methanimine;iron(2+)?
cyclopenta-1,3-diene;N-(4-cyclopenta-1,3-dien-1-ylphenyl)-1-(3-nitrophenyl)methanimine;iron(2+) has a molecular weight of 410.25 g/mol, XLogP of 6.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;N-(4-cyclopenta-1,3-dien-1-ylphenyl)-1-(3-nitrophenyl)methanimine;iron(2+) is sourced from PubChem (CID 4059934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).