(Z)-4-hydroxypent-3-en-2-one;10H-imidazo[2,1-a]isoquinolin-10-ide;iridium

C16H15IrN2O2- — CID 58518012

IUPAC(Z)-4-hydroxypent-3-en-2-one;10H-imidazo[2,1-a]isoquinolin-10-ide;iridium
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1cccc2ccn3ccnc3c12
InChIInChI=1S/C11H7N2.C5H8O2.Ir/c1-2-4-10-9(3-1)5-7-13-8-6-12-11(10)13;1-4(6)3-5(2)7;/h1-3,5-8H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyYSIBURFWZMOBBJ-LWFKIUJUSA-N
MW459.53 g/mol
LogP3.32
Rot. Bonds1

About (Z)-4-hydroxypent-3-en-2-one;10H-imidazo[2,1-a]isoquinolin-10-ide;iridium

(Z)-4-hydroxypent-3-en-2-one;10H-imidazo[2,1-a]isoquinolin-10-ide;iridium (PubChem CID 58518012) has the molecular formula C16H15IrN2O2- and a molecular weight of 459.53 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;10H-imidazo[2,1-a]isoquinolin-10-ide;iridium.

Molecular Properties

Compound Name(Z)-4-hydroxypent-3-en-2-one;10H-imidazo[2,1-a]isoquinolin-10-ide;iridium
PubChem CID58518012
Molecular FormulaC16H15IrN2O2-
Molecular Weight459.53 g/mol
Exact Mass460.08
IUPAC Name(Z)-4-hydroxypent-3-en-2-one;10H-imidazo[2,1-a]isoquinolin-10-ide;iridium
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1cccc2ccn3ccnc3c12
InChIInChI=1S/C11H7N2.C5H8O2.Ir/c1-2-4-10-9(3-1)5-7-13-8-6-12-11(10)13;1-4(6)3-5(2)7;/h1-3,5-8H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyYSIBURFWZMOBBJ-LWFKIUJUSA-N
XLogP3.32
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 53.32
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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Related Compounds

(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;10H-imidazo[2,1-a]isoquinolin-10-ide;platinum
CID 58517613
(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;10H-imidazo[2,1-a]isoquinolin-10-ide;iridium
CID 58517871
2-(6,6-difluorocyclohexen-1-yl)-1-methylimidazole;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
CID 59005671
[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;1-methyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)imidazole
CID 59005766
1-Methyl-2-(2-methylimidazol-1-yl)carbazol-4-one
CID 21644013
1-[(2-Methylimidazol-1-yl)methyl]carbazol-4-one;dihydrate;hydrochloride
CID 21658610
1-[(2-Methylimidazol-1-yl)methyl]carbazol-4-one
CID 21658611
(Z)-4-hydroxypent-3-en-2-one;iridium;1-methyl-2-phenylimidazole
CID 57596145
(Z)-4-hydroxypent-3-en-2-one;iridium;2-(4-methoxybenzene-6-id-1-yl)-1-methylimidazole
CID 57596154
2-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 57596156
(Z)-4-hydroxypent-3-en-2-one;iridium;1-methyl-2-[3-(1-methylimidazol-2-yl)benzene-2-id-1-yl]imidazole;cyanide
CID 57973054
(Z)-4-hydroxy-3-methylpent-3-en-2-one;1-methyl-2-phenylimidazole;platinum
CID 58401352

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxypent-3-en-2-one;10H-imidazo[2,1-a]isoquinolin-10-ide;iridium?
The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;10H-imidazo[2,1-a]isoquinolin-10-ide;iridium (CID 58518012) is (Z)-4-hydroxypent-3-en-2-one;10H-imidazo[2,1-a]isoquinolin-10-ide;iridium.
What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;10H-imidazo[2,1-a]isoquinolin-10-ide;iridium?
The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;10H-imidazo[2,1-a]isoquinolin-10-ide;iridium is CC(=O)/C=C(/C)O.[Ir].[c-]1cccc2ccn3ccnc3c12.
What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;10H-imidazo[2,1-a]isoquinolin-10-ide;iridium?
The InChIKey is YSIBURFWZMOBBJ-LWFKIUJUSA-N. The full InChI is InChI=1S/C11H7N2.C5H8O2.Ir/c1-2-4-10-9(3-1)5-7-13-8-6-12-11(10)13;1-4(6)3-5(2)7;/h1-3,5-8H;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of (Z)-4-hydroxypent-3-en-2-one;10H-imidazo[2,1-a]isoquinolin-10-ide;iridium?
(Z)-4-hydroxypent-3-en-2-one;10H-imidazo[2,1-a]isoquinolin-10-ide;iridium has a molecular weight of 459.53 g/mol, XLogP of 3.32, 1 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;10H-imidazo[2,1-a]isoquinolin-10-ide;iridium is sourced from PubChem (CID 58518012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).