5-(4-iodo-6-oxopyridazin-1-yl)-4-methylpentanoic acid

C10H13IN2O3 — CID 66875346

IUPAC5-(4-iodo-6-oxopyridazin-1-yl)-4-methylpentanoic acid
SMILESCC(CCC(=O)O)Cn1ncc(I)cc1=O
InChIInChI=1S/C10H13IN2O3/c1-7(2-3-10(15)16)6-13-9(14)4-8(11)5-12-13/h4-5,7H,2-3,6H2,1H3,(H,15,16)
InChIKeyJBVMERZPDHUDMR-UHFFFAOYSA-N
MW336.13 g/mol
LogP1.35
Rot. Bonds5

About 5-(4-iodo-6-oxopyridazin-1-yl)-4-methylpentanoic acid

5-(4-iodo-6-oxopyridazin-1-yl)-4-methylpentanoic acid (PubChem CID 66875346) has the molecular formula C10H13IN2O3 and a molecular weight of 336.13 g/mol. Its IUPAC name is 5-(4-iodo-6-oxopyridazin-1-yl)-4-methylpentanoic acid.

Molecular Properties

Compound Name5-(4-iodo-6-oxopyridazin-1-yl)-4-methylpentanoic acid
PubChem CID66875346
Molecular FormulaC10H13IN2O3
Molecular Weight336.13 g/mol
Exact Mass336.00
IUPAC Name5-(4-iodo-6-oxopyridazin-1-yl)-4-methylpentanoic acid
SMILESCC(CCC(=O)O)Cn1ncc(I)cc1=O
InChIInChI=1S/C10H13IN2O3/c1-7(2-3-10(15)16)6-13-9(14)4-8(11)5-12-13/h4-5,7H,2-3,6H2,1H3,(H,15,16)
InChIKeyJBVMERZPDHUDMR-UHFFFAOYSA-N
XLogP1.35
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.13
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-iodo-6-oxopyridazin-1-yl)-4-methylpentanoic acid?
The IUPAC name of 5-(4-iodo-6-oxopyridazin-1-yl)-4-methylpentanoic acid (CID 66875346) is 5-(4-iodo-6-oxopyridazin-1-yl)-4-methylpentanoic acid.
What is the SMILES notation for 5-(4-iodo-6-oxopyridazin-1-yl)-4-methylpentanoic acid?
The canonical SMILES for 5-(4-iodo-6-oxopyridazin-1-yl)-4-methylpentanoic acid is CC(CCC(=O)O)Cn1ncc(I)cc1=O.
What is the InChIKey of 5-(4-iodo-6-oxopyridazin-1-yl)-4-methylpentanoic acid?
The InChIKey is JBVMERZPDHUDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13IN2O3/c1-7(2-3-10(15)16)6-13-9(14)4-8(11)5-12-13/h4-5,7H,2-3,6H2,1H3,(H,15,16).
What are the key properties of 5-(4-iodo-6-oxopyridazin-1-yl)-4-methylpentanoic acid?
5-(4-iodo-6-oxopyridazin-1-yl)-4-methylpentanoic acid has a molecular weight of 336.13 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-iodo-6-oxopyridazin-1-yl)-4-methylpentanoic acid is sourced from PubChem (CID 66875346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).