cyclopenta-1,3-diene;iron(2+);N-propan-2-ylcyclopenta-1,3-dien-1-amine

C13H17FeN — CID 172826783

IUPACcyclopenta-1,3-diene;iron(2+);N-propan-2-ylcyclopenta-1,3-dien-1-amine
SMILESCC(C)Nc1ccc[cH-]1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C8H12N.C5H5.Fe/c1-7(2)9-8-5-3-4-6-8;1-2-4-5-3-1;/h3-7,9H,1-2H3;1-5H;/q2*-1;+2
InChIKeyUYYYNEUNXDUWCN-UHFFFAOYSA-N
MW243.13 g/mol
LogP3.63
Rot. Bonds2

About cyclopenta-1,3-diene;iron(2+);N-propan-2-ylcyclopenta-1,3-dien-1-amine

cyclopenta-1,3-diene;iron(2+);N-propan-2-ylcyclopenta-1,3-dien-1-amine (PubChem CID 172826783) has the molecular formula C13H17FeN and a molecular weight of 243.13 g/mol. Its IUPAC name is cyclopenta-1,3-diene;iron(2+);N-propan-2-ylcyclopenta-1,3-dien-1-amine.

Molecular Properties

Compound Namecyclopenta-1,3-diene;iron(2+);N-propan-2-ylcyclopenta-1,3-dien-1-amine
PubChem CID172826783
Molecular FormulaC13H17FeN
Molecular Weight243.13 g/mol
Exact Mass243.07
IUPAC Namecyclopenta-1,3-diene;iron(2+);N-propan-2-ylcyclopenta-1,3-dien-1-amine
SMILESCC(C)Nc1ccc[cH-]1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C8H12N.C5H5.Fe/c1-7(2)9-8-5-3-4-6-8;1-2-4-5-3-1;/h3-7,9H,1-2H3;1-5H;/q2*-1;+2
InChIKeyUYYYNEUNXDUWCN-UHFFFAOYSA-N
XLogP3.63
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.13
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze cyclopenta-1,3-diene;iron(2+);N-propan-2-ylcyclopenta-1,3-dien-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-butylcyclopenta-1,3-dien-1-amine;cyclopenta-1,3-diene;iron(2+)
CID 159037624
cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylthiourea;iron(2+)
CID 175746566
4-bromo-N-(1-cyclopenta-1,3-dien-1-ylethyl)aniline;cyclopenta-1,3-diene;iron(2+)
CID 139238388
tert-butyl N-cyclopenta-1,3-dien-1-ylcarbamate;cyclopenta-1,3-diene;iron(2+)
CID 44630163
cobalt;tris(cyclopenta-1,3-diene);1-methylcyclopenta-1,3-diene
CID 158473034
cyclopenta-1,3-diene;iron(2+);1-prop-1-ynylcyclopenta-1,3-diene
CID 160569837
cyclopenta-1,3-diene;2-(1-cyclopenta-1,3-dien-1-ylethylsulfanyl)pyrimidine;iron(2+)
CID 139238403
cyclopenta-1,3-diene;iron(2+);1-(2-methylbutan-2-yl)cyclopenta-1,3-diene
CID 75059444
1-butylcyclopenta-1,3-diene;cyclopenta-1,3-diene;iron(2+)
CID 15818168
tert-butyl cyclopenta-1,3-diene-1-sulfonate;cyclopenta-1,3-diene;iron(2+)
CID 161014391
bis(cyclopenta-1,3-diene);iron;iron(2+)
CID 160503469
hexakis(cyclopenta-1,3-diene);lanthanum(3+);rhenium
CID 45489530

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;iron(2+);N-propan-2-ylcyclopenta-1,3-dien-1-amine?
The IUPAC name of cyclopenta-1,3-diene;iron(2+);N-propan-2-ylcyclopenta-1,3-dien-1-amine (CID 172826783) is cyclopenta-1,3-diene;iron(2+);N-propan-2-ylcyclopenta-1,3-dien-1-amine.
What is the SMILES notation for cyclopenta-1,3-diene;iron(2+);N-propan-2-ylcyclopenta-1,3-dien-1-amine?
The canonical SMILES for cyclopenta-1,3-diene;iron(2+);N-propan-2-ylcyclopenta-1,3-dien-1-amine is CC(C)Nc1ccc[cH-]1.[Fe+2].c1cc[cH-]c1.
What is the InChIKey of cyclopenta-1,3-diene;iron(2+);N-propan-2-ylcyclopenta-1,3-dien-1-amine?
The InChIKey is UYYYNEUNXDUWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N.C5H5.Fe/c1-7(2)9-8-5-3-4-6-8;1-2-4-5-3-1;/h3-7,9H,1-2H3;1-5H;/q2*-1;+2.
What are the key properties of cyclopenta-1,3-diene;iron(2+);N-propan-2-ylcyclopenta-1,3-dien-1-amine?
cyclopenta-1,3-diene;iron(2+);N-propan-2-ylcyclopenta-1,3-dien-1-amine has a molecular weight of 243.13 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;iron(2+);N-propan-2-ylcyclopenta-1,3-dien-1-amine is sourced from PubChem (CID 172826783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).