1-iodo-4-methoxyphthalazine-6-carboxylic acid

C10H7IN2O3 — CID 87760939

IUPAC1-iodo-4-methoxyphthalazine-6-carboxylic acid
SMILESCOc1nnc(I)c2ccc(C(=O)O)cc12
InChIInChI=1S/C10H7IN2O3/c1-16-9-7-4-5(10(14)15)2-3-6(7)8(11)12-13-9/h2-4H,1H3,(H,14,15)
InChIKeyUFAWBYIDUGPKOL-UHFFFAOYSA-N
MW330.08 g/mol
LogP1.94
Rot. Bonds2

About 1-iodo-4-methoxyphthalazine-6-carboxylic acid

1-iodo-4-methoxyphthalazine-6-carboxylic acid (PubChem CID 87760939) has the molecular formula C10H7IN2O3 and a molecular weight of 330.08 g/mol. Its IUPAC name is 1-iodo-4-methoxyphthalazine-6-carboxylic acid.

Molecular Properties

Compound Name1-iodo-4-methoxyphthalazine-6-carboxylic acid
PubChem CID87760939
Molecular FormulaC10H7IN2O3
Molecular Weight330.08 g/mol
Exact Mass329.95
IUPAC Name1-iodo-4-methoxyphthalazine-6-carboxylic acid
SMILESCOc1nnc(I)c2ccc(C(=O)O)cc12
InChIInChI=1S/C10H7IN2O3/c1-16-9-7-4-5(10(14)15)2-3-6(7)8(11)12-13-9/h2-4H,1H3,(H,14,15)
InChIKeyUFAWBYIDUGPKOL-UHFFFAOYSA-N
XLogP1.94
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.08
LogP ≤ 51.94
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 1-iodo-4-methoxyphthalazine-6-carboxylic acid?
The IUPAC name of 1-iodo-4-methoxyphthalazine-6-carboxylic acid (CID 87760939) is 1-iodo-4-methoxyphthalazine-6-carboxylic acid.
What is the SMILES notation for 1-iodo-4-methoxyphthalazine-6-carboxylic acid?
The canonical SMILES for 1-iodo-4-methoxyphthalazine-6-carboxylic acid is COc1nnc(I)c2ccc(C(=O)O)cc12.
What is the InChIKey of 1-iodo-4-methoxyphthalazine-6-carboxylic acid?
The InChIKey is UFAWBYIDUGPKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7IN2O3/c1-16-9-7-4-5(10(14)15)2-3-6(7)8(11)12-13-9/h2-4H,1H3,(H,14,15).
What are the key properties of 1-iodo-4-methoxyphthalazine-6-carboxylic acid?
1-iodo-4-methoxyphthalazine-6-carboxylic acid has a molecular weight of 330.08 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-4-methoxyphthalazine-6-carboxylic acid is sourced from PubChem (CID 87760939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).