4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;iridium;4-oxobutanal

C16H20IrNO6- — CID 87834759

IUPAC4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;iridium;4-oxobutanal
SMILESO=C(O)C1CCC(CN2C(=O)C=CC2=O)CC1.O=[C-]CCC=O.[Ir]
InChIInChI=1S/C12H15NO4.C4H5O2.Ir/c14-10-5-6-11(15)13(10)7-8-1-3-9(4-2-8)12(16)17;5-3-1-2-4-6;/h5-6,8-9H,1-4,7H2,(H,16,17);3H,1-2H2;/q;-1;
InChIKeyKHWYJGBYMSZZEY-UHFFFAOYSA-N
MW514.55 g/mol
LogP0.88
Rot. Bonds6

About 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;iridium;4-oxobutanal

4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;iridium;4-oxobutanal (PubChem CID 87834759) has the molecular formula C16H20IrNO6- and a molecular weight of 514.55 g/mol. Its IUPAC name is 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;iridium;4-oxobutanal.

Molecular Properties

Compound Name4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;iridium;4-oxobutanal
PubChem CID87834759
Molecular FormulaC16H20IrNO6-
Molecular Weight514.55 g/mol
Exact Mass515.09
IUPAC Name4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;iridium;4-oxobutanal
SMILESO=C(O)C1CCC(CN2C(=O)C=CC2=O)CC1.O=[C-]CCC=O.[Ir]
InChIInChI=1S/C12H15NO4.C4H5O2.Ir/c14-10-5-6-11(15)13(10)7-8-1-3-9(4-2-8)12(16)17;5-3-1-2-4-6;/h5-6,8-9H,1-4,7H2,(H,16,17);3H,1-2H2;/q;-1;
InChIKeyKHWYJGBYMSZZEY-UHFFFAOYSA-N
XLogP0.88
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.55
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;iridium;4-oxobutanal?
The IUPAC name of 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;iridium;4-oxobutanal (CID 87834759) is 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;iridium;4-oxobutanal.
What is the SMILES notation for 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;iridium;4-oxobutanal?
The canonical SMILES for 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;iridium;4-oxobutanal is O=C(O)C1CCC(CN2C(=O)C=CC2=O)CC1.O=[C-]CCC=O.[Ir].
What is the InChIKey of 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;iridium;4-oxobutanal?
The InChIKey is KHWYJGBYMSZZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4.C4H5O2.Ir/c14-10-5-6-11(15)13(10)7-8-1-3-9(4-2-8)12(16)17;5-3-1-2-4-6;/h5-6,8-9H,1-4,7H2,(H,16,17);3H,1-2H2;/q;-1;.
What are the key properties of 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;iridium;4-oxobutanal?
4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;iridium;4-oxobutanal has a molecular weight of 514.55 g/mol, XLogP of 0.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;iridium;4-oxobutanal is sourced from PubChem (CID 87834759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).