1-[5-(2-aminoethyl)cyclopenta-1,3-dien-1-yl]ethanone;cyclopenta-1,3-diene;iron(2+)

C14H17FeNO — CID 164897890

IUPAC1-[5-(2-aminoethyl)cyclopenta-1,3-dien-1-yl]ethanone;cyclopenta-1,3-diene;iron(2+)
SMILESCC(=O)c1ccc[c-]1CCN.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C9H12NO.C5H5.Fe/c1-7(11)9-4-2-3-8(9)5-6-10;1-2-4-5-3-1;/h2-4H,5-6,10H2,1H3;1-5H;/q2*-1;+2
InChIKeyDXJIQRNCJXNNHI-UHFFFAOYSA-N
MW271.14 g/mol
LogP2.51
Rot. Bonds3

About 1-[5-(2-aminoethyl)cyclopenta-1,3-dien-1-yl]ethanone;cyclopenta-1,3-diene;iron(2+)

1-[5-(2-aminoethyl)cyclopenta-1,3-dien-1-yl]ethanone;cyclopenta-1,3-diene;iron(2+) (PubChem CID 164897890) has the molecular formula C14H17FeNO and a molecular weight of 271.14 g/mol. Its IUPAC name is 1-[5-(2-aminoethyl)cyclopenta-1,3-dien-1-yl]ethanone;cyclopenta-1,3-diene;iron(2+).

Molecular Properties

Compound Name1-[5-(2-aminoethyl)cyclopenta-1,3-dien-1-yl]ethanone;cyclopenta-1,3-diene;iron(2+)
PubChem CID164897890
Molecular FormulaC14H17FeNO
Molecular Weight271.14 g/mol
Exact Mass271.07
IUPAC Name1-[5-(2-aminoethyl)cyclopenta-1,3-dien-1-yl]ethanone;cyclopenta-1,3-diene;iron(2+)
SMILESCC(=O)c1ccc[c-]1CCN.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C9H12NO.C5H5.Fe/c1-7(11)9-4-2-3-8(9)5-6-10;1-2-4-5-3-1;/h2-4H,5-6,10H2,1H3;1-5H;/q2*-1;+2
InChIKeyDXJIQRNCJXNNHI-UHFFFAOYSA-N
XLogP2.51
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.14
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylcyclopenta-2,4-dien-1-yl]ethanamine;cyclopenta-1,3-diene;(2R,3R)-2,3-dihydroxybutanedioic acid;iron(2+)
CID 175711603
bis(cyclopenta-1,3-diene);bis([2-(hydroxymethyl)cyclopenta-2,4-dien-1-yl]methanol);bis(iron(2+))
CID 170692910
cyclopenta-1,3-diene;1-cyclopenta-2,4-dien-1-ylethylidenehydrazine;iron(2+)
CID 170553060
cyclopenta-1,3-diene;iron(2+);1,2,5-triethylcyclopenta-1,3-diene
CID 162248529
cyclopenta-1,3-diene;2-cyclopenta-2,4-dien-1-ylacetic acid;iron(2+)
CID 15768501
acetyloxidanium;cyclopenta-1,3-diene;cyclopenta-1,3-diene;iron(2+);mercury
CID 42621339
cyclopenta-1,3-diene;1,4-dichlorobenzene;iron(2+)
CID 15191942
1-[2-amino-3-(aminomethoxy)phenyl]ethanone
CID 67709541
1,5-bis(but-1-enyl)cyclopenta-1,3-diene;cyclopenta-1,3-diene;iron(2+)
CID 169087262
1-(2-amino-3-fluorophenyl)propan-2-one
CID 59383493
1-[2-(2-aminoethyl)phenyl]ethanone;ethane
CID 145089346
cyclopenta-1,3-diene;5-ethylcyclopenta-1,3-diene;iron(2+)
CID 15776323

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-aminoethyl)cyclopenta-1,3-dien-1-yl]ethanone;cyclopenta-1,3-diene;iron(2+)?
The IUPAC name of 1-[5-(2-aminoethyl)cyclopenta-1,3-dien-1-yl]ethanone;cyclopenta-1,3-diene;iron(2+) (CID 164897890) is 1-[5-(2-aminoethyl)cyclopenta-1,3-dien-1-yl]ethanone;cyclopenta-1,3-diene;iron(2+).
What is the SMILES notation for 1-[5-(2-aminoethyl)cyclopenta-1,3-dien-1-yl]ethanone;cyclopenta-1,3-diene;iron(2+)?
The canonical SMILES for 1-[5-(2-aminoethyl)cyclopenta-1,3-dien-1-yl]ethanone;cyclopenta-1,3-diene;iron(2+) is CC(=O)c1ccc[c-]1CCN.[Fe+2].c1cc[cH-]c1.
What is the InChIKey of 1-[5-(2-aminoethyl)cyclopenta-1,3-dien-1-yl]ethanone;cyclopenta-1,3-diene;iron(2+)?
The InChIKey is DXJIQRNCJXNNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12NO.C5H5.Fe/c1-7(11)9-4-2-3-8(9)5-6-10;1-2-4-5-3-1;/h2-4H,5-6,10H2,1H3;1-5H;/q2*-1;+2.
What are the key properties of 1-[5-(2-aminoethyl)cyclopenta-1,3-dien-1-yl]ethanone;cyclopenta-1,3-diene;iron(2+)?
1-[5-(2-aminoethyl)cyclopenta-1,3-dien-1-yl]ethanone;cyclopenta-1,3-diene;iron(2+) has a molecular weight of 271.14 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-aminoethyl)cyclopenta-1,3-dien-1-yl]ethanone;cyclopenta-1,3-diene;iron(2+) is sourced from PubChem (CID 164897890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).