N,N-bis[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]prop-2-ynamide;bis(cyclopenta-1,3-diene);iron;iron(2+)

C25H21Fe2NO3 — CID 172991410

About N,N-bis[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]prop-2-ynamide;bis(cyclopenta-1,3-diene);iron;iron(2+)

N,N-bis[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]prop-2-ynamide;bis(cyclopenta-1,3-diene);iron;iron(2+) (PubChem CID 172991410) has the molecular formula C25H21Fe2NO3 and a molecular weight of 495.14 g/mol. Its IUPAC name is N,N-bis[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]prop-2-ynamide;bis(cyclopenta-1,3-diene);iron;iron(2+).

Molecular Properties

• Compound Name: N,N-bis[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]prop-2-ynamide;bis(cyclopenta-1,3-diene);iron;iron(2+)
• PubChem CID: 172991410
• Molecular Formula: C25H21Fe2NO3
• Molecular Weight: 495.14 g/mol
• Exact Mass: 495.02
• IUPAC Name: N,N-bis[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]prop-2-ynamide;bis(cyclopenta-1,3-diene);iron;iron(2+)
• SMILES: C#CC(=O)N(C(O)=C1C=CC=C1)C(O)=C1C=CC=C1.[Fe+2].[Fe].c1cc[cH-]c1.c1cc[cH-]c1
• InChI: InChI=1S/C15H11NO3.2C5H5.2Fe/c1-2-13(17)16(14(18)11-7-3-4-8-11)15(19)12-9-5-6-10-12;2*1-2-4-5-3-1;;/h1,3-10,18-19H;2*1-5H;;/q;2*-1;;+2
• InChIKey: HDKHJTOTZDSSLY-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 60.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.14
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-bis[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]prop-2-ynamide;bis(cyclopenta-1,3-diene);iron;iron(2+)?

The IUPAC name of N,N-bis[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]prop-2-ynamide;bis(cyclopenta-1,3-diene);iron;iron(2+) (CID 172991410) is N,N-bis[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]prop-2-ynamide;bis(cyclopenta-1,3-diene);iron;iron(2+).

What is the SMILES notation for N,N-bis[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]prop-2-ynamide;bis(cyclopenta-1,3-diene);iron;iron(2+)?

The canonical SMILES for N,N-bis[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]prop-2-ynamide;bis(cyclopenta-1,3-diene);iron;iron(2+) is C#CC(=O)N(C(O)=C1C=CC=C1)C(O)=C1C=CC=C1.[Fe+2].[Fe].c1cc[cH-]c1.c1cc[cH-]c1.

What is the InChIKey of N,N-bis[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]prop-2-ynamide;bis(cyclopenta-1,3-diene);iron;iron(2+)?

The InChIKey is HDKHJTOTZDSSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO3.2C5H5.2Fe/c1-2-13(17)16(14(18)11-7-3-4-8-11)15(19)12-9-5-6-10-12;2*1-2-4-5-3-1;;/h1,3-10,18-19H;2*1-5H;;/q;2*-1;;+2.

What are the key properties of N,N-bis[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]prop-2-ynamide;bis(cyclopenta-1,3-diene);iron;iron(2+)?

N,N-bis[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]prop-2-ynamide;bis(cyclopenta-1,3-diene);iron;iron(2+) has a molecular weight of 495.14 g/mol, XLogP of 5.05, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]prop-2-ynamide;bis(cyclopenta-1,3-diene);iron;iron(2+) is sourced from PubChem (CID 172991410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).