1-(2-isocyanatoethyl)-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione

C10H8N6O6 — CID 20580334

IUPAC1-(2-isocyanatoethyl)-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=C=NCCn1c(=O)n(CN=C=O)c(=O)n(CN=C=O)c1=O
InChIInChI=1S/C10H8N6O6/c17-5-11-1-2-14-8(20)15(3-12-6-18)10(22)16(9(14)21)4-13-7-19/h1-4H2
InChIKeyNTDVQNUNRSJBBS-UHFFFAOYSA-N
MW308.21 g/mol
LogP-2.91
Rot. Bonds7

About 1-(2-isocyanatoethyl)-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione

1-(2-isocyanatoethyl)-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 20580334) has the molecular formula C10H8N6O6 and a molecular weight of 308.21 g/mol. Its IUPAC name is 1-(2-isocyanatoethyl)-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(2-isocyanatoethyl)-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID20580334
Molecular FormulaC10H8N6O6
Molecular Weight308.21 g/mol
Exact Mass308.05
IUPAC Name1-(2-isocyanatoethyl)-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=C=NCCn1c(=O)n(CN=C=O)c(=O)n(CN=C=O)c1=O
InChIInChI=1S/C10H8N6O6/c17-5-11-1-2-14-8(20)15(3-12-6-18)10(22)16(9(14)21)4-13-7-19/h1-4H2
InChIKeyNTDVQNUNRSJBBS-UHFFFAOYSA-N
XLogP-2.91
TPSA154.29 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.21
LogP ≤ 5-2.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

N-(dimethylcarbamoyl)-N,4-dimethylpiperazine-1-carboxamide
CID 3066978
1,3-Bis(2-isocyanatoethyl)-5-(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione
CID 20652820
1-(1-Isocyanatoethyl)-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione
CID 54320083
1,3,5-Tris(2-azidoethyl)-1,3,5-triazinane-2,4,6-trione
CID 58984267
1-Ethyl-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione
CID 60093473
1,3,5-Tris(3-isocyanatopropyl)-1,3,5-triazinane-2,4,6-trione
CID 85587014
1,3,5-Tris(2-isocyanatoethyl)-1,3,5-triazinane-2,4,6-trione
CID 87251993
[3-Ethyl-5-(isocyanatomethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl cyanate
CID 122496146
1,3-Dimethyl-5-[2-(3-methyl-2,4-dioxo-1,3-diazetidin-1-yl)ethyl]-1,3,5-triazinane-2,4,6-trione
CID 130458478
1,3,5-Tris(1-isocyanatopropyl)-1,3,5-triazinane-2,4,6-trione
CID 140293613
1,3,5-Tris(1-isocyanatoethyl)-1,3,5-triazinane-2,4,6-trione
CID 140293614
1-(2-Isocyanatoethyl)-1,3,5-triazinane-2,4,6-trione
CID 154131164

Frequently Asked Questions

What is the IUPAC name of 1-(2-isocyanatoethyl)-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-(2-isocyanatoethyl)-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione (CID 20580334) is 1-(2-isocyanatoethyl)-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-(2-isocyanatoethyl)-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-(2-isocyanatoethyl)-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione is O=C=NCCn1c(=O)n(CN=C=O)c(=O)n(CN=C=O)c1=O.
What is the InChIKey of 1-(2-isocyanatoethyl)-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is NTDVQNUNRSJBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N6O6/c17-5-11-1-2-14-8(20)15(3-12-6-18)10(22)16(9(14)21)4-13-7-19/h1-4H2.
What are the key properties of 1-(2-isocyanatoethyl)-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione?
1-(2-isocyanatoethyl)-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 308.21 g/mol, XLogP of -2.91, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-isocyanatoethyl)-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 20580334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).