N-ethenylformamide;(Z)-3-[[5-(hydroxymethyl)oxolan-2-yl]-methylamino]prop-2-enal;iridium

C12H20IrN2O4 — CID 171628812

IUPACN-ethenylformamide;(Z)-3-[[5-(hydroxymethyl)oxolan-2-yl]-methylamino]prop-2-enal;iridium
SMILESC=CNC=O.CN(/C=C\C=O)C1CCC(CO)O1.[Ir]
InChIInChI=1S/C9H15NO3.C3H5NO.Ir/c1-10(5-2-6-11)9-4-3-8(7-12)13-9;1-2-4-3-5;/h2,5-6,8-9,12H,3-4,7H2,1H3;2-3H,1H2,(H,4,5);/b5-2-;;
InChIKeyFSHNMIPWEALXQB-JIIDDASXSA-N
MW448.52 g/mol
LogP0.00
Rot. Bonds6

About N-ethenylformamide;(Z)-3-[[5-(hydroxymethyl)oxolan-2-yl]-methylamino]prop-2-enal;iridium

N-ethenylformamide;(Z)-3-[[5-(hydroxymethyl)oxolan-2-yl]-methylamino]prop-2-enal;iridium (PubChem CID 171628812) has the molecular formula C12H20IrN2O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is N-ethenylformamide;(Z)-3-[[5-(hydroxymethyl)oxolan-2-yl]-methylamino]prop-2-enal;iridium.

Molecular Properties

Compound NameN-ethenylformamide;(Z)-3-[[5-(hydroxymethyl)oxolan-2-yl]-methylamino]prop-2-enal;iridium
PubChem CID171628812
Molecular FormulaC12H20IrN2O4
Molecular Weight448.52 g/mol
Exact Mass449.11
IUPAC NameN-ethenylformamide;(Z)-3-[[5-(hydroxymethyl)oxolan-2-yl]-methylamino]prop-2-enal;iridium
SMILESC=CNC=O.CN(/C=C\C=O)C1CCC(CO)O1.[Ir]
InChIInChI=1S/C9H15NO3.C3H5NO.Ir/c1-10(5-2-6-11)9-4-3-8(7-12)13-9;1-2-4-3-5;/h2,5-6,8-9,12H,3-4,7H2,1H3;2-3H,1H2,(H,4,5);/b5-2-;;
InChIKeyFSHNMIPWEALXQB-JIIDDASXSA-N
XLogP0.00
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-ethenylformamide;(Z)-3-[[5-(hydroxymethyl)oxolan-2-yl]-methylamino]prop-2-enal;iridium 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 N-ethenylformamide;(Z)-3-[[5-(hydroxymethyl)oxolan-2-yl]-methylamino]prop-2-enal;iridium?
The IUPAC name of N-ethenylformamide;(Z)-3-[[5-(hydroxymethyl)oxolan-2-yl]-methylamino]prop-2-enal;iridium (CID 171628812) is N-ethenylformamide;(Z)-3-[[5-(hydroxymethyl)oxolan-2-yl]-methylamino]prop-2-enal;iridium.
What is the SMILES notation for N-ethenylformamide;(Z)-3-[[5-(hydroxymethyl)oxolan-2-yl]-methylamino]prop-2-enal;iridium?
The canonical SMILES for N-ethenylformamide;(Z)-3-[[5-(hydroxymethyl)oxolan-2-yl]-methylamino]prop-2-enal;iridium is C=CNC=O.CN(/C=C\C=O)C1CCC(CO)O1.[Ir].
What is the InChIKey of N-ethenylformamide;(Z)-3-[[5-(hydroxymethyl)oxolan-2-yl]-methylamino]prop-2-enal;iridium?
The InChIKey is FSHNMIPWEALXQB-JIIDDASXSA-N. The full InChI is InChI=1S/C9H15NO3.C3H5NO.Ir/c1-10(5-2-6-11)9-4-3-8(7-12)13-9;1-2-4-3-5;/h2,5-6,8-9,12H,3-4,7H2,1H3;2-3H,1H2,(H,4,5);/b5-2-;;.
What are the key properties of N-ethenylformamide;(Z)-3-[[5-(hydroxymethyl)oxolan-2-yl]-methylamino]prop-2-enal;iridium?
N-ethenylformamide;(Z)-3-[[5-(hydroxymethyl)oxolan-2-yl]-methylamino]prop-2-enal;iridium has a molecular weight of 448.52 g/mol, XLogP of 0.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethenylformamide;(Z)-3-[[5-(hydroxymethyl)oxolan-2-yl]-methylamino]prop-2-enal;iridium is sourced from PubChem (CID 171628812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).