(5-tert-butyl-2H-1,3-oxazol-2-id-4-yl)-cyclopenta-2,4-dien-1-ylidenemethanolate;cyclopenta-1,3-diene;iron(2+)

C18H18FeNO2- — CID 175996830

IUPAC(5-tert-butyl-2H-1,3-oxazol-2-id-4-yl)-cyclopenta-2,4-dien-1-ylidenemethanolate;cyclopenta-1,3-diene;iron(2+)
SMILESCC(C)(C)c1o[c-]nc1C([O-])=C1C=CC=C1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C13H14NO2.C5H5.Fe/c1-13(2,3)12-10(14-8-16-12)11(15)9-6-4-5-7-9;1-2-4-5-3-1;/h4-7,15H,1-3H3;1-5H;/q2*-1;+2/p-1
InChIKeyLCXBEWQYGPBFIW-UHFFFAOYSA-M
MW336.19 g/mol
LogP3.37
Rot. Bonds1

About (5-tert-butyl-2H-1,3-oxazol-2-id-4-yl)-cyclopenta-2,4-dien-1-ylidenemethanolate;cyclopenta-1,3-diene;iron(2+)

(5-tert-butyl-2H-1,3-oxazol-2-id-4-yl)-cyclopenta-2,4-dien-1-ylidenemethanolate;cyclopenta-1,3-diene;iron(2+) (PubChem CID 175996830) has the molecular formula C18H18FeNO2- and a molecular weight of 336.19 g/mol. Its IUPAC name is (5-tert-butyl-2H-1,3-oxazol-2-id-4-yl)-cyclopenta-2,4-dien-1-ylidenemethanolate;cyclopenta-1,3-diene;iron(2+).

Molecular Properties

Compound Name(5-tert-butyl-2H-1,3-oxazol-2-id-4-yl)-cyclopenta-2,4-dien-1-ylidenemethanolate;cyclopenta-1,3-diene;iron(2+)
PubChem CID175996830
Molecular FormulaC18H18FeNO2-
Molecular Weight336.19 g/mol
Exact Mass336.07
IUPAC Name(5-tert-butyl-2H-1,3-oxazol-2-id-4-yl)-cyclopenta-2,4-dien-1-ylidenemethanolate;cyclopenta-1,3-diene;iron(2+)
SMILESCC(C)(C)c1o[c-]nc1C([O-])=C1C=CC=C1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C13H14NO2.C5H5.Fe/c1-13(2,3)12-10(14-8-16-12)11(15)9-6-4-5-7-9;1-2-4-5-3-1;/h4-7,15H,1-3H3;1-5H;/q2*-1;+2/p-1
InChIKeyLCXBEWQYGPBFIW-UHFFFAOYSA-M
XLogP3.37
TPSA49.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 53.37
H-Bond Donors ≤ 50
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'}

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Launch Full Analysis

Related Compounds

cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylidenemethanediolate;iron(2+)
CID 175693136
(2-bromophenyl)-cyclopenta-2,4-dien-1-ylidenemethanolate;cyclopenta-1,3-diene;iron(2+)
CID 131722396
cyclopenta-1,3-diene;tris(2,2-dimethylpropanoate);zirconium(4+)
CID 159648131
cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylidene(hydrazinyl)methanolate;iron
CID 171395327
cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylidene-(2,2,3-trimethylcyclopent-3-en-1-yl)methanolate;iron(2+)
CID 157384980
cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylidene-(2-sulfanylethylamino)methanolate;iron(2+)
CID 131724610
cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylidene(1-prop-2-enoyloxyethoxy)methanolate;iron(2+)
CID 175703716
cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylidenemethanediol;oxoiron(1+)
CID 169092793
chloro(cyclopenta-2,4-dien-1-ylidene)methanol;cobalt;cyclopenta-1,3-diene
CID 167440879
11-bromo-1-cyclopenta-2,4-dien-1-ylideneundecan-1-olate;cyclopenta-1,3-diene;iron(2+)
CID 160872431
cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylidene-(4-ethenylphenoxy)methanolate;iron(2+)
CID 175772893
tert-butylphosphane;bis(cyclopenta-1,3-diene);iron(2+)
CID 175965694

Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-2H-1,3-oxazol-2-id-4-yl)-cyclopenta-2,4-dien-1-ylidenemethanolate;cyclopenta-1,3-diene;iron(2+)?
The IUPAC name of (5-tert-butyl-2H-1,3-oxazol-2-id-4-yl)-cyclopenta-2,4-dien-1-ylidenemethanolate;cyclopenta-1,3-diene;iron(2+) (CID 175996830) is (5-tert-butyl-2H-1,3-oxazol-2-id-4-yl)-cyclopenta-2,4-dien-1-ylidenemethanolate;cyclopenta-1,3-diene;iron(2+).
What is the SMILES notation for (5-tert-butyl-2H-1,3-oxazol-2-id-4-yl)-cyclopenta-2,4-dien-1-ylidenemethanolate;cyclopenta-1,3-diene;iron(2+)?
The canonical SMILES for (5-tert-butyl-2H-1,3-oxazol-2-id-4-yl)-cyclopenta-2,4-dien-1-ylidenemethanolate;cyclopenta-1,3-diene;iron(2+) is CC(C)(C)c1o[c-]nc1C([O-])=C1C=CC=C1.[Fe+2].c1cc[cH-]c1.
What is the InChIKey of (5-tert-butyl-2H-1,3-oxazol-2-id-4-yl)-cyclopenta-2,4-dien-1-ylidenemethanolate;cyclopenta-1,3-diene;iron(2+)?
The InChIKey is LCXBEWQYGPBFIW-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H14NO2.C5H5.Fe/c1-13(2,3)12-10(14-8-16-12)11(15)9-6-4-5-7-9;1-2-4-5-3-1;/h4-7,15H,1-3H3;1-5H;/q2*-1;+2/p-1.
What are the key properties of (5-tert-butyl-2H-1,3-oxazol-2-id-4-yl)-cyclopenta-2,4-dien-1-ylidenemethanolate;cyclopenta-1,3-diene;iron(2+)?
(5-tert-butyl-2H-1,3-oxazol-2-id-4-yl)-cyclopenta-2,4-dien-1-ylidenemethanolate;cyclopenta-1,3-diene;iron(2+) has a molecular weight of 336.19 g/mol, XLogP of 3.37, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butyl-2H-1,3-oxazol-2-id-4-yl)-cyclopenta-2,4-dien-1-ylidenemethanolate;cyclopenta-1,3-diene;iron(2+) is sourced from PubChem (CID 175996830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).