disodium;5-[(2-hydroxyphenyl)-(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione

C15H12N4Na2O7+2 — CID 21119938

IUPACdisodium;5-[(2-hydroxyphenyl)-(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(C(c2ccccc2O)C2C(=O)NC(=O)NC2=O)C(=O)N1.[Na+].[Na+]
InChIInChI=1S/C15H12N4O7.2Na/c20-6-4-2-1-3-5(6)7(8-10(21)16-14(25)17-11(8)22)9-12(23)18-15(26)19-13(9)24;;/h1-4,7-9,20H,(H2,16,17,21,22,25)(H2,18,19,23,24,26);;/q;2*+1
InChIKeyHKDBBQDGIAPNRU-UHFFFAOYSA-N
MW406.26 g/mol
LogP-7.55
Rot. Bonds3

About disodium;5-[(2-hydroxyphenyl)-(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione

disodium;5-[(2-hydroxyphenyl)-(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione (PubChem CID 21119938) has the molecular formula C15H12N4Na2O7+2 and a molecular weight of 406.26 g/mol. Its IUPAC name is disodium;5-[(2-hydroxyphenyl)-(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Namedisodium;5-[(2-hydroxyphenyl)-(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione
PubChem CID21119938
Molecular FormulaC15H12N4Na2O7+2
Molecular Weight406.26 g/mol
Exact Mass406.05
IUPAC Namedisodium;5-[(2-hydroxyphenyl)-(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(C(c2ccccc2O)C2C(=O)NC(=O)NC2=O)C(=O)N1.[Na+].[Na+]
InChIInChI=1S/C15H12N4O7.2Na/c20-6-4-2-1-3-5(6)7(8-10(21)16-14(25)17-11(8)22)9-12(23)18-15(26)19-13(9)24;;/h1-4,7-9,20H,(H2,16,17,21,22,25)(H2,18,19,23,24,26);;/q;2*+1
InChIKeyHKDBBQDGIAPNRU-UHFFFAOYSA-N
XLogP-7.55
TPSA170.77 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.26
LogP ≤ 5-7.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;5-[(2-hydroxyphenyl)-(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of disodium;5-[(2-hydroxyphenyl)-(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione (CID 21119938) is disodium;5-[(2-hydroxyphenyl)-(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for disodium;5-[(2-hydroxyphenyl)-(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for disodium;5-[(2-hydroxyphenyl)-(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(C(c2ccccc2O)C2C(=O)NC(=O)NC2=O)C(=O)N1.[Na+].[Na+].
What is the InChIKey of disodium;5-[(2-hydroxyphenyl)-(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is HKDBBQDGIAPNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O7.2Na/c20-6-4-2-1-3-5(6)7(8-10(21)16-14(25)17-11(8)22)9-12(23)18-15(26)19-13(9)24;;/h1-4,7-9,20H,(H2,16,17,21,22,25)(H2,18,19,23,24,26);;/q;2*+1.
What are the key properties of disodium;5-[(2-hydroxyphenyl)-(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione?
disodium;5-[(2-hydroxyphenyl)-(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 406.26 g/mol, XLogP of -7.55, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;5-[(2-hydroxyphenyl)-(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 21119938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).