(Z)-4-hydroxypent-3-en-2-one;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide

C13H14F3IrN2O3- — CID 20807125

IUPAC(Z)-4-hydroxypent-3-en-2-one;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide
SMILESCC(=O)/C=C(/C)O.O=C([N-]Cc1ccccn1)C(F)(F)F.[Ir]
InChIInChI=1S/C8H7F3N2O.C5H8O2.Ir/c9-8(10,11)7(14)13-5-6-3-1-2-4-12-6;1-4(6)3-5(2)7;/h1-4H,5H2,(H,13,14);3,6H,1-2H3;/p-1/b;4-3-;
InChIKeyJLLPXRZALLKMPX-LWFKIUJUSA-M
MW495.48 g/mol
LogP3.08
Rot. Bonds3

About (Z)-4-hydroxypent-3-en-2-one;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide

(Z)-4-hydroxypent-3-en-2-one;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide (PubChem CID 20807125) has the molecular formula C13H14F3IrN2O3- and a molecular weight of 495.48 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide.

Molecular Properties

Compound Name(Z)-4-hydroxypent-3-en-2-one;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide
PubChem CID20807125
Molecular FormulaC13H14F3IrN2O3-
Molecular Weight495.48 g/mol
Exact Mass496.06
IUPAC Name(Z)-4-hydroxypent-3-en-2-one;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide
SMILESCC(=O)/C=C(/C)O.O=C([N-]Cc1ccccn1)C(F)(F)F.[Ir]
InChIInChI=1S/C8H7F3N2O.C5H8O2.Ir/c9-8(10,11)7(14)13-5-6-3-1-2-4-12-6;1-4(6)3-5(2)7;/h1-4H,5H2,(H,13,14);3,6H,1-2H3;/p-1/b;4-3-;
InChIKeyJLLPXRZALLKMPX-LWFKIUJUSA-M
XLogP3.08
TPSA81.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.48
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(Pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 240616
caerulomycin J
CID 53484027
1-Methyl-6-(pyridin-2-yl)-1,2-dihydropyridin-2-one
CID 14926076
1,1,1-Trifluoro-3-(1,2,3,4-tetrahydropyrrolo[1,2-a]-pyrazin-1-yliden)acetone
CID 4116465
1-Methylene-2-trifluoroacetyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine
CID 12101712
2-Methyl-1,2-dihydropyrrolo[1,2-a]pyrazin-3(4h)-one
CID 129747615
3,3,3-trifluoro-N-propan-2-yl-N-(pyridin-2-ylmethyl)propanamide
CID 51088400
(3Z)-3-(3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-ylidene)-1,1,1-trifluoropropan-2-one
CID 6013826
Iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide
CID 20807127
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide
CID 20807186
2-[2,4-Bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1-pyridin-2-ylethyl-(2,2,2-trifluoroacetyl)azanide
CID 20807273
2-[4,5-bis(trifluoromethyl)-4,5-dihydroimidazol-3-id-2-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 20807310

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide?
The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide (CID 20807125) is (Z)-4-hydroxypent-3-en-2-one;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide.
What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide?
The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide is CC(=O)/C=C(/C)O.O=C([N-]Cc1ccccn1)C(F)(F)F.[Ir].
What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide?
The InChIKey is JLLPXRZALLKMPX-LWFKIUJUSA-M. The full InChI is InChI=1S/C8H7F3N2O.C5H8O2.Ir/c9-8(10,11)7(14)13-5-6-3-1-2-4-12-6;1-4(6)3-5(2)7;/h1-4H,5H2,(H,13,14);3,6H,1-2H3;/p-1/b;4-3-;.
What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide?
(Z)-4-hydroxypent-3-en-2-one;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide has a molecular weight of 495.48 g/mol, XLogP of 3.08, 3 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;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide is sourced from PubChem (CID 20807125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).