2-(cyclopropylmethyl)-5-iodopyridazin-3-one

C8H9IN2O — CID 114553423

IUPAC2-(cyclopropylmethyl)-5-iodopyridazin-3-one
SMILESO=c1cc(I)cnn1CC1CC1
InChIInChI=1S/C8H9IN2O/c9-7-3-8(12)11(10-4-7)5-6-1-2-6/h3-4,6H,1-2,5H2
InChIKeyBDRSBGZJHCXJOP-UHFFFAOYSA-N
MW276.08 g/mol
LogP1.26
Rot. Bonds2

About 2-(cyclopropylmethyl)-5-iodopyridazin-3-one

2-(cyclopropylmethyl)-5-iodopyridazin-3-one (PubChem CID 114553423) has the molecular formula C8H9IN2O and a molecular weight of 276.08 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-5-iodopyridazin-3-one.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-5-iodopyridazin-3-one
PubChem CID114553423
Molecular FormulaC8H9IN2O
Molecular Weight276.08 g/mol
Exact Mass275.98
IUPAC Name2-(cyclopropylmethyl)-5-iodopyridazin-3-one
SMILESO=c1cc(I)cnn1CC1CC1
InChIInChI=1S/C8H9IN2O/c9-7-3-8(12)11(10-4-7)5-6-1-2-6/h3-4,6H,1-2,5H2
InChIKeyBDRSBGZJHCXJOP-UHFFFAOYSA-N
XLogP1.26
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.08
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-5-iodopyridazin-3-one?
The IUPAC name of 2-(cyclopropylmethyl)-5-iodopyridazin-3-one (CID 114553423) is 2-(cyclopropylmethyl)-5-iodopyridazin-3-one.
What is the SMILES notation for 2-(cyclopropylmethyl)-5-iodopyridazin-3-one?
The canonical SMILES for 2-(cyclopropylmethyl)-5-iodopyridazin-3-one is O=c1cc(I)cnn1CC1CC1.
What is the InChIKey of 2-(cyclopropylmethyl)-5-iodopyridazin-3-one?
The InChIKey is BDRSBGZJHCXJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9IN2O/c9-7-3-8(12)11(10-4-7)5-6-1-2-6/h3-4,6H,1-2,5H2.
What are the key properties of 2-(cyclopropylmethyl)-5-iodopyridazin-3-one?
2-(cyclopropylmethyl)-5-iodopyridazin-3-one has a molecular weight of 276.08 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-5-iodopyridazin-3-one is sourced from PubChem (CID 114553423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).