2-(4-methoxyphenyl)-2,5-diazaspiro[3.4]octan-3-one;thiohypoiodous acid

C13H17IN2O2S — CID 144678598

IUPAC2-(4-methoxyphenyl)-2,5-diazaspiro[3.4]octan-3-one;thiohypoiodous acid
SMILESCOc1ccc(N2CC3(CCCN3)C2=O)cc1.SI
InChIInChI=1S/C13H16N2O2.HIS/c1-17-11-5-3-10(4-6-11)15-9-13(12(15)16)7-2-8-14-13;1-2/h3-6,14H,2,7-9H2,1H3;2H
InChIKeyRNERBYSBEKVCGP-UHFFFAOYSA-N
MW392.26 g/mol
LogP2.43
Rot. Bonds2

About 2-(4-methoxyphenyl)-2,5-diazaspiro[3.4]octan-3-one;thiohypoiodous acid

2-(4-methoxyphenyl)-2,5-diazaspiro[3.4]octan-3-one;thiohypoiodous acid (PubChem CID 144678598) has the molecular formula C13H17IN2O2S and a molecular weight of 392.26 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-2,5-diazaspiro[3.4]octan-3-one;thiohypoiodous acid.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-2,5-diazaspiro[3.4]octan-3-one;thiohypoiodous acid
PubChem CID144678598
Molecular FormulaC13H17IN2O2S
Molecular Weight392.26 g/mol
Exact Mass392.01
IUPAC Name2-(4-methoxyphenyl)-2,5-diazaspiro[3.4]octan-3-one;thiohypoiodous acid
SMILESCOc1ccc(N2CC3(CCCN3)C2=O)cc1.SI
InChIInChI=1S/C13H16N2O2.HIS/c1-17-11-5-3-10(4-6-11)15-9-13(12(15)16)7-2-8-14-13;1-2/h3-6,14H,2,7-9H2,1H3;2H
InChIKeyRNERBYSBEKVCGP-UHFFFAOYSA-N
XLogP2.43
TPSA41.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.26
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1,4-bis(4-methoxyphenyl)piperazine-2,5-dione
CID 585094
2-[2-(4-methoxyphenyl)-3-oxo-2,5-diazaspiro[3.4]octan-5-yl]acetic acid
CID 138514500
1-(4-methoxyphenyl)piperazin-2-one
CID 15400020
1-(4-methoxyphenyl)-1,4-diazocan-2-one
CID 117016195
(1R,4R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methoxyphenyl)-2,5-diazaspiro[3.4]octan-3-one
CID 11370986
1-(4-methoxyphenyl)pyrrolidine-2,4-dione
CID 79515540
5-(4-methoxyphenyl)-6-sulfanyl-5,7-diazaspiro[3.4]octan-8-one
CID 141310644
(3R,4S)-4-hydroxy-1-(4-methoxyphenyl)-3,4-dimethylpyrrolidin-2-one
CID 101405678
9-(3-bromo-5-methoxyphenyl)-6,9-diazaspiro[4.5]decane-7,10-dione
CID 82860798
8-hydroxy-2-(4-methoxyphenyl)-2-azaspiro[4.5]decan-1-one
CID 52911976
3-[(4-methoxyphenyl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 130201562
1-(4-methoxyphenyl)-1,4-diazepane-2,5-dione
CID 64955856

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-2,5-diazaspiro[3.4]octan-3-one;thiohypoiodous acid?
The IUPAC name of 2-(4-methoxyphenyl)-2,5-diazaspiro[3.4]octan-3-one;thiohypoiodous acid (CID 144678598) is 2-(4-methoxyphenyl)-2,5-diazaspiro[3.4]octan-3-one;thiohypoiodous acid.
What is the SMILES notation for 2-(4-methoxyphenyl)-2,5-diazaspiro[3.4]octan-3-one;thiohypoiodous acid?
The canonical SMILES for 2-(4-methoxyphenyl)-2,5-diazaspiro[3.4]octan-3-one;thiohypoiodous acid is COc1ccc(N2CC3(CCCN3)C2=O)cc1.SI.
What is the InChIKey of 2-(4-methoxyphenyl)-2,5-diazaspiro[3.4]octan-3-one;thiohypoiodous acid?
The InChIKey is RNERBYSBEKVCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2.HIS/c1-17-11-5-3-10(4-6-11)15-9-13(12(15)16)7-2-8-14-13;1-2/h3-6,14H,2,7-9H2,1H3;2H.
What are the key properties of 2-(4-methoxyphenyl)-2,5-diazaspiro[3.4]octan-3-one;thiohypoiodous acid?
2-(4-methoxyphenyl)-2,5-diazaspiro[3.4]octan-3-one;thiohypoiodous acid has a molecular weight of 392.26 g/mol, XLogP of 2.43, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-2,5-diazaspiro[3.4]octan-3-one;thiohypoiodous acid is sourced from PubChem (CID 144678598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).