5-(hydroxyamino)-5-(1H-indol-2-ylmethyl)-1,3-diazinane-2,4,6-trione

C13H12N4O4 — CID 118541130

IUPAC5-(hydroxyamino)-5-(1H-indol-2-ylmethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(Cc2cc3ccccc3[nH]2)(NO)C(=O)N1
InChIInChI=1S/C13H12N4O4/c18-10-13(17-21,11(19)16-12(20)15-10)6-8-5-7-3-1-2-4-9(7)14-8/h1-5,14,17,21H,6H2,(H2,15,16,18,19,20)
InChIKeyPJRKHJIQAGFQMD-UHFFFAOYSA-N
MW288.26 g/mol
LogP-0.21
Rot. Bonds3

About 5-(hydroxyamino)-5-(1H-indol-2-ylmethyl)-1,3-diazinane-2,4,6-trione

5-(hydroxyamino)-5-(1H-indol-2-ylmethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 118541130) has the molecular formula C13H12N4O4 and a molecular weight of 288.26 g/mol. Its IUPAC name is 5-(hydroxyamino)-5-(1H-indol-2-ylmethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-(hydroxyamino)-5-(1H-indol-2-ylmethyl)-1,3-diazinane-2,4,6-trione
PubChem CID118541130
Molecular FormulaC13H12N4O4
Molecular Weight288.26 g/mol
Exact Mass288.09
IUPAC Name5-(hydroxyamino)-5-(1H-indol-2-ylmethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(Cc2cc3ccccc3[nH]2)(NO)C(=O)N1
InChIInChI=1S/C13H12N4O4/c18-10-13(17-21,11(19)16-12(20)15-10)6-8-5-7-3-1-2-4-9(7)14-8/h1-5,14,17,21H,6H2,(H2,15,16,18,19,20)
InChIKeyPJRKHJIQAGFQMD-UHFFFAOYSA-N
XLogP-0.21
TPSA123.32 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 5-0.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 54343320
1H-indol-2-ylmethylcarbamic acid
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CID 157082351
N-(1H-indol-2-ylmethyl)acetamide
CID 66552376
N-(1H-indol-2-ylmethyl)formamide
CID 54534530
boric acid;2-(iodomethyl)-1H-indole
CID 174056153
N-[2-(1H-indol-2-yl)ethyl]acetamide
CID 10465460
4-(1H-indol-2-yl)butan-2-one
CID 10954278
N'-hydroxy-2-(1H-indol-2-yl)ethanimidamide
CID 119086971
dimethyl 2-(1H-indol-2-ylmethyl)propanedioate
CID 132519173
N-tert-butyl-2-(1H-indol-2-yl)acetamide
CID 3274953
2-(2-fluoroethyl)-1H-indole
CID 142633825

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxyamino)-5-(1H-indol-2-ylmethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-(hydroxyamino)-5-(1H-indol-2-ylmethyl)-1,3-diazinane-2,4,6-trione (CID 118541130) is 5-(hydroxyamino)-5-(1H-indol-2-ylmethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-(hydroxyamino)-5-(1H-indol-2-ylmethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-(hydroxyamino)-5-(1H-indol-2-ylmethyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(Cc2cc3ccccc3[nH]2)(NO)C(=O)N1.
What is the InChIKey of 5-(hydroxyamino)-5-(1H-indol-2-ylmethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is PJRKHJIQAGFQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O4/c18-10-13(17-21,11(19)16-12(20)15-10)6-8-5-7-3-1-2-4-9(7)14-8/h1-5,14,17,21H,6H2,(H2,15,16,18,19,20).
What are the key properties of 5-(hydroxyamino)-5-(1H-indol-2-ylmethyl)-1,3-diazinane-2,4,6-trione?
5-(hydroxyamino)-5-(1H-indol-2-ylmethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 288.26 g/mol, XLogP of -0.21, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxyamino)-5-(1H-indol-2-ylmethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 118541130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).