2-(1,4-dioxo-3H-phthalazin-2-yl)-N-(3-iodophenyl)acetamide

C16H12IN3O3 — CID 26757705

IUPAC2-(1,4-dioxo-3H-phthalazin-2-yl)-N-(3-iodophenyl)acetamide
SMILESO=C(Cn1[nH]c(=O)c2ccccc2c1=O)Nc1cccc(I)c1
InChIInChI=1S/C16H12IN3O3/c17-10-4-3-5-11(8-10)18-14(21)9-20-16(23)13-7-2-1-6-12(13)15(22)19-20/h1-8H,9H2,(H,18,21)(H,19,22)
InChIKeyWYCXOGJAHBBCOA-UHFFFAOYSA-N
MW421.19 g/mol
LogP1.93
Rot. Bonds3

About 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-(3-iodophenyl)acetamide

2-(1,4-dioxo-3H-phthalazin-2-yl)-N-(3-iodophenyl)acetamide (PubChem CID 26757705) has the molecular formula C16H12IN3O3 and a molecular weight of 421.19 g/mol. Its IUPAC name is 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-(3-iodophenyl)acetamide.

Molecular Properties

Compound Name2-(1,4-dioxo-3H-phthalazin-2-yl)-N-(3-iodophenyl)acetamide
PubChem CID26757705
Molecular FormulaC16H12IN3O3
Molecular Weight421.19 g/mol
Exact Mass420.99
IUPAC Name2-(1,4-dioxo-3H-phthalazin-2-yl)-N-(3-iodophenyl)acetamide
SMILESO=C(Cn1[nH]c(=O)c2ccccc2c1=O)Nc1cccc(I)c1
InChIInChI=1S/C16H12IN3O3/c17-10-4-3-5-11(8-10)18-14(21)9-20-16(23)13-7-2-1-6-12(13)15(22)19-20/h1-8H,9H2,(H,18,21)(H,19,22)
InChIKeyWYCXOGJAHBBCOA-UHFFFAOYSA-N
XLogP1.93
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.19
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chlorophenyl)-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
CID 9412227
N-(3,5-dimethylphenyl)-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
CID 2083338
4-[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]benzamide
CID 18162052
3-[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]-N-(3-fluorophenyl)benzamide
CID 55886811
N-[3-(diethylaminomethyl)phenyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
CID 38809412
ethyl 3-[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]benzoate
CID 9228145
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-(4-ethylphenyl)acetamide
CID 40711272
N-(3-iodophenyl)-2-(1-oxoisoquinolin-2-yl)acetamide
CID 9354432
(2-anilino-2-oxoethyl) 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 2619355
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[4-(4-methoxyanilino)phenyl]acetamide
CID 17477729
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-(4-methoxy-3-sulfamoylphenyl)acetamide
CID 4845929
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 41312473

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-(3-iodophenyl)acetamide?
The IUPAC name of 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-(3-iodophenyl)acetamide (CID 26757705) is 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-(3-iodophenyl)acetamide.
What is the SMILES notation for 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-(3-iodophenyl)acetamide?
The canonical SMILES for 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-(3-iodophenyl)acetamide is O=C(Cn1[nH]c(=O)c2ccccc2c1=O)Nc1cccc(I)c1.
What is the InChIKey of 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-(3-iodophenyl)acetamide?
The InChIKey is WYCXOGJAHBBCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12IN3O3/c17-10-4-3-5-11(8-10)18-14(21)9-20-16(23)13-7-2-1-6-12(13)15(22)19-20/h1-8H,9H2,(H,18,21)(H,19,22).
What are the key properties of 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-(3-iodophenyl)acetamide?
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-(3-iodophenyl)acetamide has a molecular weight of 421.19 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-(3-iodophenyl)acetamide is sourced from PubChem (CID 26757705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).