methyl 1-(4-iodophenyl)-4-oxopyridazine-3-carboxylate

C12H9IN2O3 — CID 63953640

IUPACmethyl 1-(4-iodophenyl)-4-oxopyridazine-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccc(I)cc2)ccc1=O
InChIInChI=1S/C12H9IN2O3/c1-18-12(17)11-10(16)6-7-15(14-11)9-4-2-8(13)3-5-9/h2-7H,1H3
InChIKeyPFBZFNFQRWESJM-UHFFFAOYSA-N
MW356.12 g/mol
LogP1.62
Rot. Bonds2

About methyl 1-(4-iodophenyl)-4-oxopyridazine-3-carboxylate

methyl 1-(4-iodophenyl)-4-oxopyridazine-3-carboxylate (PubChem CID 63953640) has the molecular formula C12H9IN2O3 and a molecular weight of 356.12 g/mol. Its IUPAC name is methyl 1-(4-iodophenyl)-4-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-iodophenyl)-4-oxopyridazine-3-carboxylate
PubChem CID63953640
Molecular FormulaC12H9IN2O3
Molecular Weight356.12 g/mol
Exact Mass355.97
IUPAC Namemethyl 1-(4-iodophenyl)-4-oxopyridazine-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccc(I)cc2)ccc1=O
InChIInChI=1S/C12H9IN2O3/c1-18-12(17)11-10(16)6-7-15(14-11)9-4-2-8(13)3-5-9/h2-7H,1H3
InChIKeyPFBZFNFQRWESJM-UHFFFAOYSA-N
XLogP1.62
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.12
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-iodophenyl)-4-oxopyridazine-3-carboxylate?
The IUPAC name of methyl 1-(4-iodophenyl)-4-oxopyridazine-3-carboxylate (CID 63953640) is methyl 1-(4-iodophenyl)-4-oxopyridazine-3-carboxylate.
What is the SMILES notation for methyl 1-(4-iodophenyl)-4-oxopyridazine-3-carboxylate?
The canonical SMILES for methyl 1-(4-iodophenyl)-4-oxopyridazine-3-carboxylate is COC(=O)c1nn(-c2ccc(I)cc2)ccc1=O.
What is the InChIKey of methyl 1-(4-iodophenyl)-4-oxopyridazine-3-carboxylate?
The InChIKey is PFBZFNFQRWESJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9IN2O3/c1-18-12(17)11-10(16)6-7-15(14-11)9-4-2-8(13)3-5-9/h2-7H,1H3.
What are the key properties of methyl 1-(4-iodophenyl)-4-oxopyridazine-3-carboxylate?
methyl 1-(4-iodophenyl)-4-oxopyridazine-3-carboxylate has a molecular weight of 356.12 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-iodophenyl)-4-oxopyridazine-3-carboxylate is sourced from PubChem (CID 63953640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).