cyclopenta-1,3-diene;2-[[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]amino]-4,6-dimethylphenolate;iron(2+)

C19H19FeNO2 — CID 158079226

IUPACcyclopenta-1,3-diene;2-[[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]amino]-4,6-dimethylphenolate;iron(2+)
SMILESCc1cc(C)c([O-])c(NC(O)=C2C=CC=C2)c1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C14H15NO2.C5H5.Fe/c1-9-7-10(2)13(16)12(8-9)15-14(17)11-5-3-4-6-11;1-2-4-5-3-1;/h3-8,15-17H,1-2H3;1-5H;/q;-1;+2/p-1
InChIKeyONAGHXBRTLSYGQ-UHFFFAOYSA-M
MW349.21 g/mol
LogP4.09
Rot. Bonds2

About cyclopenta-1,3-diene;2-[[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]amino]-4,6-dimethylphenolate;iron(2+)

cyclopenta-1,3-diene;2-[[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]amino]-4,6-dimethylphenolate;iron(2+) (PubChem CID 158079226) has the molecular formula C19H19FeNO2 and a molecular weight of 349.21 g/mol. Its IUPAC name is cyclopenta-1,3-diene;2-[[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]amino]-4,6-dimethylphenolate;iron(2+).

Molecular Properties

Compound Namecyclopenta-1,3-diene;2-[[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]amino]-4,6-dimethylphenolate;iron(2+)
PubChem CID158079226
Molecular FormulaC19H19FeNO2
Molecular Weight349.21 g/mol
Exact Mass349.08
IUPAC Namecyclopenta-1,3-diene;2-[[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]amino]-4,6-dimethylphenolate;iron(2+)
SMILESCc1cc(C)c([O-])c(NC(O)=C2C=CC=C2)c1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C14H15NO2.C5H5.Fe/c1-9-7-10(2)13(16)12(8-9)15-14(17)11-5-3-4-6-11;1-2-4-5-3-1;/h3-8,15-17H,1-2H3;1-5H;/q;-1;+2/p-1
InChIKeyONAGHXBRTLSYGQ-UHFFFAOYSA-M
XLogP4.09
TPSA55.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.21
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze cyclopenta-1,3-diene;2-[[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]amino]-4,6-dimethylphenolate;iron(2+) with MolForge

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Related Compounds

samarium(3+);tris(2,4,6-trimethylphenolate)
CID 101332383
cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylidene-(2,2,3-trimethylcyclopent-3-en-1-yl)methanolate;iron(2+)
CID 157384980
5-cyclopenta-2,4-dien-1-ylidene-5-hydroxy-1-(2,4,6-trimethylphenyl)pentan-1-one
CID 131710360
chromium;cyclopenta-1,3-diene;1,2,3,4,5,6-hexamethylbenzene
CID 624342
6-chloro-2-cyclopenta-2,4-dien-1-ylidene-7-methylchromen-4-olate;cyclopenta-1,3-diene;iron(2+)
CID 159612935
cyclopenta-1,3-diene;(4-cyclopenta-2,4-dien-1-ylidenecyclohexa-2,5-dien-1-ylidene)-hydroxymethanolate
CID 90480818
cyclopenta-1,3-diene;ethane;titanium(3+)
CID 154448215
N-(1,3-dioxoisoindol-4-yl)-2,4-dimethylbenzamide
CID 2086901
bis(cyclopenta-1,3-diene);iron(2+);palladium(2+)
CID 175701268
3-amino-N-(2-bromo-4-methylphenyl)-2-phenyl-3-sulfanylidenepropanamide
CID 62877034
bis(cyclopenta-2,4-dien-1-ylidene(hydroxy)methanolate);iron
CID 171395328
2-[2-(2,4,6-trimethylphenyl)propan-2-yl]benzoic acid
CID 155640009

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;2-[[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]amino]-4,6-dimethylphenolate;iron(2+)?
The IUPAC name of cyclopenta-1,3-diene;2-[[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]amino]-4,6-dimethylphenolate;iron(2+) (CID 158079226) is cyclopenta-1,3-diene;2-[[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]amino]-4,6-dimethylphenolate;iron(2+).
What is the SMILES notation for cyclopenta-1,3-diene;2-[[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]amino]-4,6-dimethylphenolate;iron(2+)?
The canonical SMILES for cyclopenta-1,3-diene;2-[[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]amino]-4,6-dimethylphenolate;iron(2+) is Cc1cc(C)c([O-])c(NC(O)=C2C=CC=C2)c1.[Fe+2].c1cc[cH-]c1.
What is the InChIKey of cyclopenta-1,3-diene;2-[[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]amino]-4,6-dimethylphenolate;iron(2+)?
The InChIKey is ONAGHXBRTLSYGQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H15NO2.C5H5.Fe/c1-9-7-10(2)13(16)12(8-9)15-14(17)11-5-3-4-6-11;1-2-4-5-3-1;/h3-8,15-17H,1-2H3;1-5H;/q;-1;+2/p-1.
What are the key properties of cyclopenta-1,3-diene;2-[[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]amino]-4,6-dimethylphenolate;iron(2+)?
cyclopenta-1,3-diene;2-[[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]amino]-4,6-dimethylphenolate;iron(2+) has a molecular weight of 349.21 g/mol, XLogP of 4.09, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;2-[[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]amino]-4,6-dimethylphenolate;iron(2+) is sourced from PubChem (CID 158079226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).