2-(6-tert-butyl-1-oxophthalazin-2-yl)-4-iodopyridine-3-carbaldehyde

C18H16IN3O2 — CID 86676932

IUPAC2-(6-tert-butyl-1-oxophthalazin-2-yl)-4-iodopyridine-3-carbaldehyde
SMILESCC(C)(C)c1ccc2c(=O)n(-c3nccc(I)c3C=O)ncc2c1
InChIInChI=1S/C18H16IN3O2/c1-18(2,3)12-4-5-13-11(8-12)9-21-22(17(13)24)16-14(10-23)15(19)6-7-20-16/h4-10H,1-3H3
InChIKeyQZURRBAFWHSEHE-UHFFFAOYSA-N
MW433.25 g/mol
LogP3.50
Rot. Bonds2

About 2-(6-tert-butyl-1-oxophthalazin-2-yl)-4-iodopyridine-3-carbaldehyde

2-(6-tert-butyl-1-oxophthalazin-2-yl)-4-iodopyridine-3-carbaldehyde (PubChem CID 86676932) has the molecular formula C18H16IN3O2 and a molecular weight of 433.25 g/mol. Its IUPAC name is 2-(6-tert-butyl-1-oxophthalazin-2-yl)-4-iodopyridine-3-carbaldehyde.

Molecular Properties

Compound Name2-(6-tert-butyl-1-oxophthalazin-2-yl)-4-iodopyridine-3-carbaldehyde
PubChem CID86676932
Molecular FormulaC18H16IN3O2
Molecular Weight433.25 g/mol
Exact Mass433.03
IUPAC Name2-(6-tert-butyl-1-oxophthalazin-2-yl)-4-iodopyridine-3-carbaldehyde
SMILESCC(C)(C)c1ccc2c(=O)n(-c3nccc(I)c3C=O)ncc2c1
InChIInChI=1S/C18H16IN3O2/c1-18(2,3)12-4-5-13-11(8-12)9-21-22(17(13)24)16-14(10-23)15(19)6-7-20-16/h4-10H,1-3H3
InChIKeyQZURRBAFWHSEHE-UHFFFAOYSA-N
XLogP3.50
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.25
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-tert-butyl-1-oxophthalazin-2-yl)-4-iodopyridine-3-carbaldehyde?
The IUPAC name of 2-(6-tert-butyl-1-oxophthalazin-2-yl)-4-iodopyridine-3-carbaldehyde (CID 86676932) is 2-(6-tert-butyl-1-oxophthalazin-2-yl)-4-iodopyridine-3-carbaldehyde.
What is the SMILES notation for 2-(6-tert-butyl-1-oxophthalazin-2-yl)-4-iodopyridine-3-carbaldehyde?
The canonical SMILES for 2-(6-tert-butyl-1-oxophthalazin-2-yl)-4-iodopyridine-3-carbaldehyde is CC(C)(C)c1ccc2c(=O)n(-c3nccc(I)c3C=O)ncc2c1.
What is the InChIKey of 2-(6-tert-butyl-1-oxophthalazin-2-yl)-4-iodopyridine-3-carbaldehyde?
The InChIKey is QZURRBAFWHSEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16IN3O2/c1-18(2,3)12-4-5-13-11(8-12)9-21-22(17(13)24)16-14(10-23)15(19)6-7-20-16/h4-10H,1-3H3.
What are the key properties of 2-(6-tert-butyl-1-oxophthalazin-2-yl)-4-iodopyridine-3-carbaldehyde?
2-(6-tert-butyl-1-oxophthalazin-2-yl)-4-iodopyridine-3-carbaldehyde has a molecular weight of 433.25 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-tert-butyl-1-oxophthalazin-2-yl)-4-iodopyridine-3-carbaldehyde is sourced from PubChem (CID 86676932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).