2-(hydroxymethyl)-5,7-diazaspiro[3.4]octane-6,8-dione;2-(iodomethyl)-5,7-diazaspiro[3.4]octane-6,8-dione

C14H19IN4O5 — CID 157073230

IUPAC2-(hydroxymethyl)-5,7-diazaspiro[3.4]octane-6,8-dione;2-(iodomethyl)-5,7-diazaspiro[3.4]octane-6,8-dione
SMILESO=C1NC(=O)C2(CC(CI)C2)N1.O=C1NC(=O)C2(CC(CO)C2)N1
InChIInChI=1S/C7H9IN2O2.C7H10N2O3/c8-3-4-1-7(2-4)5(11)9-6(12)10-7;10-3-4-1-7(2-4)5(11)8-6(12)9-7/h4H,1-3H2,(H2,9,10,11,12);4,10H,1-3H2,(H2,8,9,11,12)
InChIKeyACRCCEOCRGFQQL-UHFFFAOYSA-N
MW450.23 g/mol
LogP-0.62
Rot. Bonds2

About 2-(hydroxymethyl)-5,7-diazaspiro[3.4]octane-6,8-dione;2-(iodomethyl)-5,7-diazaspiro[3.4]octane-6,8-dione

2-(hydroxymethyl)-5,7-diazaspiro[3.4]octane-6,8-dione;2-(iodomethyl)-5,7-diazaspiro[3.4]octane-6,8-dione (PubChem CID 157073230) has the molecular formula C14H19IN4O5 and a molecular weight of 450.23 g/mol. Its IUPAC name is 2-(hydroxymethyl)-5,7-diazaspiro[3.4]octane-6,8-dione;2-(iodomethyl)-5,7-diazaspiro[3.4]octane-6,8-dione.

Molecular Properties

Compound Name2-(hydroxymethyl)-5,7-diazaspiro[3.4]octane-6,8-dione;2-(iodomethyl)-5,7-diazaspiro[3.4]octane-6,8-dione
PubChem CID157073230
Molecular FormulaC14H19IN4O5
Molecular Weight450.23 g/mol
Exact Mass450.04
IUPAC Name2-(hydroxymethyl)-5,7-diazaspiro[3.4]octane-6,8-dione;2-(iodomethyl)-5,7-diazaspiro[3.4]octane-6,8-dione
SMILESO=C1NC(=O)C2(CC(CI)C2)N1.O=C1NC(=O)C2(CC(CO)C2)N1
InChIInChI=1S/C7H9IN2O2.C7H10N2O3/c8-3-4-1-7(2-4)5(11)9-6(12)10-7;10-3-4-1-7(2-4)5(11)8-6(12)9-7/h4H,1-3H2,(H2,9,10,11,12);4,10H,1-3H2,(H2,8,9,11,12)
InChIKeyACRCCEOCRGFQQL-UHFFFAOYSA-N
XLogP-0.62
TPSA136.63 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.23
LogP ≤ 5-0.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(prop-2-enoxymethyl)-5,7-diazaspiro[3.4]octane-6,8-dione
CID 12073586
2,4,11,13-tetrazatrispiro[4.1.1.49.17.15]pentadecane-1,3,10,12-tetrone
CID 44552395
[4-[3-(6,8-dioxo-5,7-diazaspiro[3.4]octan-2-yl)propyl]phenyl]boronic acid
CID 10590442
(5S,8R)-8-propan-2-yl-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 177290980
2-fluoro-6,8-dioxo-5,7-diazaspiro[3.4]octane-2-carboxylic acid
CID 155895138
2-oxa-5,7-diazaspiro[3.4]octane-6,8-dione
CID 19811070
2,4-dioxo-1,3-diazaspiro[4.4]nonane-8-carboxylate
CID 78445633
methyl (5S,8S)-7-ethyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-8-carboxylate
CID 139615178
ethyl N-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-8-yl)methyl]carbamate
CID 143344007
8-amino-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 118281748
1,3-diazaspiro[4.5]decane-2,4,8-trione
CID 66728930
8-(2-oxopropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 82098573

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-5,7-diazaspiro[3.4]octane-6,8-dione;2-(iodomethyl)-5,7-diazaspiro[3.4]octane-6,8-dione?
The IUPAC name of 2-(hydroxymethyl)-5,7-diazaspiro[3.4]octane-6,8-dione;2-(iodomethyl)-5,7-diazaspiro[3.4]octane-6,8-dione (CID 157073230) is 2-(hydroxymethyl)-5,7-diazaspiro[3.4]octane-6,8-dione;2-(iodomethyl)-5,7-diazaspiro[3.4]octane-6,8-dione.
What is the SMILES notation for 2-(hydroxymethyl)-5,7-diazaspiro[3.4]octane-6,8-dione;2-(iodomethyl)-5,7-diazaspiro[3.4]octane-6,8-dione?
The canonical SMILES for 2-(hydroxymethyl)-5,7-diazaspiro[3.4]octane-6,8-dione;2-(iodomethyl)-5,7-diazaspiro[3.4]octane-6,8-dione is O=C1NC(=O)C2(CC(CI)C2)N1.O=C1NC(=O)C2(CC(CO)C2)N1.
What is the InChIKey of 2-(hydroxymethyl)-5,7-diazaspiro[3.4]octane-6,8-dione;2-(iodomethyl)-5,7-diazaspiro[3.4]octane-6,8-dione?
The InChIKey is ACRCCEOCRGFQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9IN2O2.C7H10N2O3/c8-3-4-1-7(2-4)5(11)9-6(12)10-7;10-3-4-1-7(2-4)5(11)8-6(12)9-7/h4H,1-3H2,(H2,9,10,11,12);4,10H,1-3H2,(H2,8,9,11,12).
What are the key properties of 2-(hydroxymethyl)-5,7-diazaspiro[3.4]octane-6,8-dione;2-(iodomethyl)-5,7-diazaspiro[3.4]octane-6,8-dione?
2-(hydroxymethyl)-5,7-diazaspiro[3.4]octane-6,8-dione;2-(iodomethyl)-5,7-diazaspiro[3.4]octane-6,8-dione has a molecular weight of 450.23 g/mol, XLogP of -0.62, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-5,7-diazaspiro[3.4]octane-6,8-dione;2-(iodomethyl)-5,7-diazaspiro[3.4]octane-6,8-dione is sourced from PubChem (CID 157073230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).