(2-iodophenyl)-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]methanone

C16H16IN3O3 — CID 90639097

IUPAC(2-iodophenyl)-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]methanone
SMILESCOc1ccc(OC2CCN(C(=O)c3ccccc3I)C2)nn1
InChIInChI=1S/C16H16IN3O3/c1-22-14-6-7-15(19-18-14)23-11-8-9-20(10-11)16(21)12-4-2-3-5-13(12)17/h2-7,11H,8-10H2,1H3
InChIKeyDVXMIGQMMVEIOE-UHFFFAOYSA-N
MW425.23 g/mol
LogP2.38
Rot. Bonds4

About (2-iodophenyl)-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]methanone

(2-iodophenyl)-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]methanone (PubChem CID 90639097) has the molecular formula C16H16IN3O3 and a molecular weight of 425.23 g/mol. Its IUPAC name is (2-iodophenyl)-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-iodophenyl)-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]methanone
PubChem CID90639097
Molecular FormulaC16H16IN3O3
Molecular Weight425.23 g/mol
Exact Mass425.02
IUPAC Name(2-iodophenyl)-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]methanone
SMILESCOc1ccc(OC2CCN(C(=O)c3ccccc3I)C2)nn1
InChIInChI=1S/C16H16IN3O3/c1-22-14-6-7-15(19-18-14)23-11-8-9-20(10-11)16(21)12-4-2-3-5-13(12)17/h2-7,11H,8-10H2,1H3
InChIKeyDVXMIGQMMVEIOE-UHFFFAOYSA-N
XLogP2.38
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.23
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-chlorophenyl)-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]methanone
CID 90639091
3-[(3S)-3-(6-methoxypyridazin-3-yl)oxypyrrolidine-1-carbonyl]-1-methylpyridin-2-one
CID 100630515
[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone
CID 90639283
1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-2,2-diphenylethanone
CID 90639146
[(3S)-3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
CID 100632774
[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 90639018
(2-bromophenyl)-[3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]methanone
CID 90639547
[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 91627450
[(3S)-3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 100633213
1H-indol-3-yl-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]methanone
CID 100626807
4-[(3R)-3-(6-methoxypyridazin-3-yl)oxypyrrolidine-1-carbonyl]benzonitrile
CID 100631894
1-[4-[(3S)-3-(6-methoxypyridazin-3-yl)oxypyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
CID 100630799

Frequently Asked Questions

What is the IUPAC name of (2-iodophenyl)-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]methanone?
The IUPAC name of (2-iodophenyl)-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]methanone (CID 90639097) is (2-iodophenyl)-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-iodophenyl)-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]methanone?
The canonical SMILES for (2-iodophenyl)-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]methanone is COc1ccc(OC2CCN(C(=O)c3ccccc3I)C2)nn1.
What is the InChIKey of (2-iodophenyl)-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]methanone?
The InChIKey is DVXMIGQMMVEIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16IN3O3/c1-22-14-6-7-15(19-18-14)23-11-8-9-20(10-11)16(21)12-4-2-3-5-13(12)17/h2-7,11H,8-10H2,1H3.
What are the key properties of (2-iodophenyl)-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]methanone?
(2-iodophenyl)-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]methanone has a molecular weight of 425.23 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-iodophenyl)-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 90639097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).