(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenylquinoxaline

C19H17IrN2O2- — CID 23526361

IUPAC(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenylquinoxaline
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1ccccc1-c1cnc2ccccc2n1
InChIInChI=1S/C14H9N2.C5H8O2.Ir/c1-2-6-11(7-3-1)14-10-15-12-8-4-5-9-13(12)16-14;1-4(6)3-5(2)7;/h1-6,8-10H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyCJLWWKKCVFAOLH-LWFKIUJUSA-N
MW497.57 g/mol
LogP4.13
Rot. Bonds2

About (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenylquinoxaline

(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenylquinoxaline (PubChem CID 23526361) has the molecular formula C19H17IrN2O2- and a molecular weight of 497.57 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenylquinoxaline.

Molecular Properties

Compound Name(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenylquinoxaline
PubChem CID23526361
Molecular FormulaC19H17IrN2O2-
Molecular Weight497.57 g/mol
Exact Mass498.09
IUPAC Name(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenylquinoxaline
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1ccccc1-c1cnc2ccccc2n1
InChIInChI=1S/C14H9N2.C5H8O2.Ir/c1-2-6-11(7-3-1)14-10-15-12-8-4-5-9-13(12)16-14;1-4(6)3-5(2)7;/h1-6,8-10H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyCJLWWKKCVFAOLH-LWFKIUJUSA-N
XLogP4.13
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenylquinoxaline?
The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenylquinoxaline (CID 23526361) is (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenylquinoxaline.
What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenylquinoxaline?
The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenylquinoxaline is CC(=O)/C=C(/C)O.[Ir].[c-]1ccccc1-c1cnc2ccccc2n1.
What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenylquinoxaline?
The InChIKey is CJLWWKKCVFAOLH-LWFKIUJUSA-N. The full InChI is InChI=1S/C14H9N2.C5H8O2.Ir/c1-2-6-11(7-3-1)14-10-15-12-8-4-5-9-13(12)16-14;1-4(6)3-5(2)7;/h1-6,8-10H;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenylquinoxaline?
(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenylquinoxaline has a molecular weight of 497.57 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxypent-3-en-2-one;iridium;2-phenylquinoxaline is sourced from PubChem (CID 23526361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).