cyclopenta-2,4-diene-1-carbaldehyde;cyclopentane;iron;thiophene-2,5-diamine

C15H16FeN2OS-6 — CID 174717998

IUPACcyclopenta-2,4-diene-1-carbaldehyde;cyclopentane;iron;thiophene-2,5-diamine
SMILESNc1ccc(N)s1.O=C[c-]1cccc1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C6H5O.C5H5.C4H6N2S.Fe/c7-5-6-3-1-2-4-6;1-2-4-5-3-1;5-3-1-2-4(6)7-3;/h1-5H;1-5H;1-2H,5-6H2;/q-1;-5;;
InChIKeyFIBOLLMTQAOXBW-UHFFFAOYSA-N
MW328.22 g/mol
LogP3.53
Rot. Bonds1

About cyclopenta-2,4-diene-1-carbaldehyde;cyclopentane;iron;thiophene-2,5-diamine

cyclopenta-2,4-diene-1-carbaldehyde;cyclopentane;iron;thiophene-2,5-diamine (PubChem CID 174717998) has the molecular formula C15H16FeN2OS-6 and a molecular weight of 328.22 g/mol. Its IUPAC name is cyclopenta-2,4-diene-1-carbaldehyde;cyclopentane;iron;thiophene-2,5-diamine.

Molecular Properties

Compound Namecyclopenta-2,4-diene-1-carbaldehyde;cyclopentane;iron;thiophene-2,5-diamine
PubChem CID174717998
Molecular FormulaC15H16FeN2OS-6
Molecular Weight328.22 g/mol
Exact Mass328.04
IUPAC Namecyclopenta-2,4-diene-1-carbaldehyde;cyclopentane;iron;thiophene-2,5-diamine
SMILESNc1ccc(N)s1.O=C[c-]1cccc1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C6H5O.C5H5.C4H6N2S.Fe/c7-5-6-3-1-2-4-6;1-2-4-5-3-1;5-3-1-2-4(6)7-3;/h1-5H;1-5H;1-2H,5-6H2;/q-1;-5;;
InChIKeyFIBOLLMTQAOXBW-UHFFFAOYSA-N
XLogP3.53
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.22
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze cyclopenta-2,4-diene-1-carbaldehyde;cyclopentane;iron;thiophene-2,5-diamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cyclopenta-2,4-diene-1-carbaldehyde;cyclopentane;iron;thiophene-2,5-diamine?
The IUPAC name of cyclopenta-2,4-diene-1-carbaldehyde;cyclopentane;iron;thiophene-2,5-diamine (CID 174717998) is cyclopenta-2,4-diene-1-carbaldehyde;cyclopentane;iron;thiophene-2,5-diamine.
What is the SMILES notation for cyclopenta-2,4-diene-1-carbaldehyde;cyclopentane;iron;thiophene-2,5-diamine?
The canonical SMILES for cyclopenta-2,4-diene-1-carbaldehyde;cyclopentane;iron;thiophene-2,5-diamine is Nc1ccc(N)s1.O=C[c-]1cccc1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1.
What is the InChIKey of cyclopenta-2,4-diene-1-carbaldehyde;cyclopentane;iron;thiophene-2,5-diamine?
The InChIKey is FIBOLLMTQAOXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5O.C5H5.C4H6N2S.Fe/c7-5-6-3-1-2-4-6;1-2-4-5-3-1;5-3-1-2-4(6)7-3;/h1-5H;1-5H;1-2H,5-6H2;/q-1;-5;;.
What are the key properties of cyclopenta-2,4-diene-1-carbaldehyde;cyclopentane;iron;thiophene-2,5-diamine?
cyclopenta-2,4-diene-1-carbaldehyde;cyclopentane;iron;thiophene-2,5-diamine has a molecular weight of 328.22 g/mol, XLogP of 3.53, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-2,4-diene-1-carbaldehyde;cyclopentane;iron;thiophene-2,5-diamine is sourced from PubChem (CID 174717998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).