cyclopenta-1,3-diene;2-(cyclopenta-1,3-dien-1-ylmethyl)prop-2-enal;iron(2+)

C14H14FeO — CID 140706938

IUPACcyclopenta-1,3-diene;2-(cyclopenta-1,3-dien-1-ylmethyl)prop-2-enal;iron(2+)
SMILESC=C(C=O)Cc1ccc[cH-]1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C9H9O.C5H5.Fe/c1-8(7-10)6-9-4-2-3-5-9;1-2-4-5-3-1;/h2-5,7H,1,6H2;1-5H;/q2*-1;+2
InChIKeyAIFPCOHWUCPYBT-UHFFFAOYSA-N
MW254.11 g/mol
LogP3.11
Rot. Bonds3

About cyclopenta-1,3-diene;2-(cyclopenta-1,3-dien-1-ylmethyl)prop-2-enal;iron(2+)

cyclopenta-1,3-diene;2-(cyclopenta-1,3-dien-1-ylmethyl)prop-2-enal;iron(2+) (PubChem CID 140706938) has the molecular formula C14H14FeO and a molecular weight of 254.11 g/mol. Its IUPAC name is cyclopenta-1,3-diene;2-(cyclopenta-1,3-dien-1-ylmethyl)prop-2-enal;iron(2+).

Molecular Properties

Compound Namecyclopenta-1,3-diene;2-(cyclopenta-1,3-dien-1-ylmethyl)prop-2-enal;iron(2+)
PubChem CID140706938
Molecular FormulaC14H14FeO
Molecular Weight254.11 g/mol
Exact Mass254.04
IUPAC Namecyclopenta-1,3-diene;2-(cyclopenta-1,3-dien-1-ylmethyl)prop-2-enal;iron(2+)
SMILESC=C(C=O)Cc1ccc[cH-]1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C9H9O.C5H5.Fe/c1-8(7-10)6-9-4-2-3-5-9;1-2-4-5-3-1;/h2-5,7H,1,6H2;1-5H;/q2*-1;+2
InChIKeyAIFPCOHWUCPYBT-UHFFFAOYSA-N
XLogP3.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.11
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

cyclopenta-1,3-diene;2-cyclopenta-1,3-dien-1-ylethanol;iron
CID 73169264
cyclopenta-1,3-diene;4-cyclopenta-1,3-dien-1-ylbutanoyl chloride;iron(2+)
CID 175736486
1-butylcyclopenta-1,3-diene;cyclopenta-1,3-diene;iron(2+)
CID 15818168
cyclopenta-1,3-diene;4-cyclopenta-1,3-dien-1-ylbutane-1-thiol;iron(2+)
CID 158425744
1-butylcyclopenta-1,3-diene;cyclopenta-1,3-diene;zirconium(2+)
CID 160781106
6-[bis(cyclopenta-1,3-dien-1-ylmethyl)amino]hexan-1-ol;bis(cyclopenta-1,3-diene);bis(iron(2+))
CID 131740901
cyclopenta-1,3-diene;cyclopenta-1,3-diene-1-carbonyl chloride;iron(2+)
CID 15194402
cyclopenta-1,3-diene;2-cyclopenta-1,3-dien-1-ylethyl(triethoxy)silane;iron(2+)
CID 157273131
cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylmethyl propanoate;ethylbenzene;iron(2+)
CID 139212020
2-(aziridin-1-yl)-N-(cyclopenta-1,3-dien-1-ylmethyl)ethanamine;cyclopenta-1,3-diene;iron(2+)
CID 625058
cyclopenta-1,3-diene;2-[cyclopenta-1,3-dien-1-ylmethyl-(2,5-dioxopyrrolidin-1-yl)amino]acetic acid;iron(2+);hydrochloride
CID 161301405
carbanide;bis(cyclopenta-1,3-diene);1-ethylcyclopenta-1,3-diene;bis(iron(4+));methane;1-methylcyclopenta-1,3-diene
CID 158519657

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;2-(cyclopenta-1,3-dien-1-ylmethyl)prop-2-enal;iron(2+)?
The IUPAC name of cyclopenta-1,3-diene;2-(cyclopenta-1,3-dien-1-ylmethyl)prop-2-enal;iron(2+) (CID 140706938) is cyclopenta-1,3-diene;2-(cyclopenta-1,3-dien-1-ylmethyl)prop-2-enal;iron(2+).
What is the SMILES notation for cyclopenta-1,3-diene;2-(cyclopenta-1,3-dien-1-ylmethyl)prop-2-enal;iron(2+)?
The canonical SMILES for cyclopenta-1,3-diene;2-(cyclopenta-1,3-dien-1-ylmethyl)prop-2-enal;iron(2+) is C=C(C=O)Cc1ccc[cH-]1.[Fe+2].c1cc[cH-]c1.
What is the InChIKey of cyclopenta-1,3-diene;2-(cyclopenta-1,3-dien-1-ylmethyl)prop-2-enal;iron(2+)?
The InChIKey is AIFPCOHWUCPYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9O.C5H5.Fe/c1-8(7-10)6-9-4-2-3-5-9;1-2-4-5-3-1;/h2-5,7H,1,6H2;1-5H;/q2*-1;+2.
What are the key properties of cyclopenta-1,3-diene;2-(cyclopenta-1,3-dien-1-ylmethyl)prop-2-enal;iron(2+)?
cyclopenta-1,3-diene;2-(cyclopenta-1,3-dien-1-ylmethyl)prop-2-enal;iron(2+) has a molecular weight of 254.11 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;2-(cyclopenta-1,3-dien-1-ylmethyl)prop-2-enal;iron(2+) is sourced from PubChem (CID 140706938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).