isocyanic acid;tris(1,3,5-triazinane-2,4,6-trione)

C12H12N12O12 — CID 175040889

IUPACisocyanic acid;tris(1,3,5-triazinane-2,4,6-trione)
SMILESN=C=O.N=C=O.N=C=O.O=c1[nH]c(=O)[nH]c(=O)[nH]1.O=c1[nH]c(=O)[nH]c(=O)[nH]1.O=c1[nH]c(=O)[nH]c(=O)[nH]1
InChIInChI=1S/3C3H3N3O3.3CHNO/c3*7-1-4-2(8)6-3(9)5-1;3*2-1-3/h3*(H3,4,5,6,7,8,9);3*2H
InChIKeyUATCEELWFSLKMV-UHFFFAOYSA-N
MW516.30 g/mol
LogP-7.04
Rot. Bonds

About isocyanic acid;tris(1,3,5-triazinane-2,4,6-trione)

isocyanic acid;tris(1,3,5-triazinane-2,4,6-trione) (PubChem CID 175040889) has the molecular formula C12H12N12O12 and a molecular weight of 516.30 g/mol. Its IUPAC name is isocyanic acid;tris(1,3,5-triazinane-2,4,6-trione).

Molecular Properties

Compound Nameisocyanic acid;tris(1,3,5-triazinane-2,4,6-trione)
PubChem CID175040889
Molecular FormulaC12H12N12O12
Molecular Weight516.30 g/mol
Exact Mass516.07
IUPAC Nameisocyanic acid;tris(1,3,5-triazinane-2,4,6-trione)
SMILESN=C=O.N=C=O.N=C=O.O=c1[nH]c(=O)[nH]c(=O)[nH]1.O=c1[nH]c(=O)[nH]c(=O)[nH]1.O=c1[nH]c(=O)[nH]c(=O)[nH]1
InChIInChI=1S/3C3H3N3O3.3CHNO/c3*7-1-4-2(8)6-3(9)5-1;3*2-1-3/h3*(H3,4,5,6,7,8,9);3*2H
InChIKeyUATCEELWFSLKMV-UHFFFAOYSA-N
XLogP-7.04
TPSA418.50 Ų
H-Bond Donors12
H-Bond Acceptors15
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500516.30
LogP ≤ 5-7.04
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of isocyanic acid;tris(1,3,5-triazinane-2,4,6-trione)?
The IUPAC name of isocyanic acid;tris(1,3,5-triazinane-2,4,6-trione) (CID 175040889) is isocyanic acid;tris(1,3,5-triazinane-2,4,6-trione).
What is the SMILES notation for isocyanic acid;tris(1,3,5-triazinane-2,4,6-trione)?
The canonical SMILES for isocyanic acid;tris(1,3,5-triazinane-2,4,6-trione) is N=C=O.N=C=O.N=C=O.O=c1[nH]c(=O)[nH]c(=O)[nH]1.O=c1[nH]c(=O)[nH]c(=O)[nH]1.O=c1[nH]c(=O)[nH]c(=O)[nH]1.
What is the InChIKey of isocyanic acid;tris(1,3,5-triazinane-2,4,6-trione)?
The InChIKey is UATCEELWFSLKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/3C3H3N3O3.3CHNO/c3*7-1-4-2(8)6-3(9)5-1;3*2-1-3/h3*(H3,4,5,6,7,8,9);3*2H.
What are the key properties of isocyanic acid;tris(1,3,5-triazinane-2,4,6-trione)?
isocyanic acid;tris(1,3,5-triazinane-2,4,6-trione) has a molecular weight of 516.30 g/mol, XLogP of -7.04, 0 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;tris(1,3,5-triazinane-2,4,6-trione) is sourced from PubChem (CID 175040889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).