(Z)-4-hydroxypent-3-en-2-one;iridium;1-(3H-pyridin-3-id-4-yl)isoquinoline

C19H17IrN2O2- — CID 23526376

IUPAC(Z)-4-hydroxypent-3-en-2-one;iridium;1-(3H-pyridin-3-id-4-yl)isoquinoline
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1cnccc1-c1nccc2ccccc12
InChIInChI=1S/C14H9N2.C5H8O2.Ir/c1-2-4-13-11(3-1)7-10-16-14(13)12-5-8-15-9-6-12;1-4(6)3-5(2)7;/h1-5,7-10H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyXELZOZRADLDVNV-LWFKIUJUSA-N
MW497.57 g/mol
LogP4.13
Rot. Bonds2

About (Z)-4-hydroxypent-3-en-2-one;iridium;1-(3H-pyridin-3-id-4-yl)isoquinoline

(Z)-4-hydroxypent-3-en-2-one;iridium;1-(3H-pyridin-3-id-4-yl)isoquinoline (PubChem CID 23526376) 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;1-(3H-pyridin-3-id-4-yl)isoquinoline.

Molecular Properties

Compound Name(Z)-4-hydroxypent-3-en-2-one;iridium;1-(3H-pyridin-3-id-4-yl)isoquinoline
PubChem CID23526376
Molecular FormulaC19H17IrN2O2-
Molecular Weight497.57 g/mol
Exact Mass498.09
IUPAC Name(Z)-4-hydroxypent-3-en-2-one;iridium;1-(3H-pyridin-3-id-4-yl)isoquinoline
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1cnccc1-c1nccc2ccccc12
InChIInChI=1S/C14H9N2.C5H8O2.Ir/c1-2-4-13-11(3-1)7-10-16-14(13)12-5-8-15-9-6-12;1-4(6)3-5(2)7;/h1-5,7-10H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyXELZOZRADLDVNV-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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Related Compounds

Dimethindene Maleate
CID 5282414
3-Methylisoquinoline
CID 14306
(S)-(+)-Dimethindene maleate
CID 56972160
1-Methylisoquinoline
CID 15592
(E)-4,4-dimethyl-1-quinolin-3-yl-pent-1-en-3-one
CID 11644388
1-(Isoquinolin-1-yl)ethan-1-one
CID 13157214
(1E,4E)-1,5-di(quinolin-4-yl)penta-1,4-dien-3-one
CID 122177408
(1E,3E,6E,8E)-1,9-di(quinolin-4-yl)nona-1,3,6,8-tetraen-5-one
CID 132601743
Bis[2-(2-pyridinyl-N)phenyl-C](2,4-pentanedionato-O2,O4)iridium(III)
CID 50878548
2-Cyclohexyl-3-methylisoquinolin-2-ium
CID 53315745
Isoquinoline, 1-(2-(1-piperidinyl)ethyl)-
CID 3080024
Fenistil
CID 6477715

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;1-(3H-pyridin-3-id-4-yl)isoquinoline?
The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;1-(3H-pyridin-3-id-4-yl)isoquinoline (CID 23526376) is (Z)-4-hydroxypent-3-en-2-one;iridium;1-(3H-pyridin-3-id-4-yl)isoquinoline.
What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;1-(3H-pyridin-3-id-4-yl)isoquinoline?
The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;1-(3H-pyridin-3-id-4-yl)isoquinoline is CC(=O)/C=C(/C)O.[Ir].[c-]1cnccc1-c1nccc2ccccc12.
What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;1-(3H-pyridin-3-id-4-yl)isoquinoline?
The InChIKey is XELZOZRADLDVNV-LWFKIUJUSA-N. The full InChI is InChI=1S/C14H9N2.C5H8O2.Ir/c1-2-4-13-11(3-1)7-10-16-14(13)12-5-8-15-9-6-12;1-4(6)3-5(2)7;/h1-5,7-10H;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium;1-(3H-pyridin-3-id-4-yl)isoquinoline?
(Z)-4-hydroxypent-3-en-2-one;iridium;1-(3H-pyridin-3-id-4-yl)isoquinoline 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;1-(3H-pyridin-3-id-4-yl)isoquinoline is sourced from PubChem (CID 23526376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).