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

C10H8N6O6 — CID 54320083

IUPAC1-(1-isocyanatoethyl)-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione
SMILESCC(N=C=O)n1c(=O)n(CN=C=O)c(=O)n(CN=C=O)c1=O
InChIInChI=1S/C10H8N6O6/c1-7(13-6-19)16-9(21)14(2-11-4-17)8(20)15(10(16)22)3-12-5-18/h7H,2-3H2,1H3
InChIKeySRAFUUOXTNSRQN-UHFFFAOYSA-N
MW308.21 g/mol
LogP-2.39
Rot. Bonds6

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

1-(1-isocyanatoethyl)-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 54320083) has the molecular formula C10H8N6O6 and a molecular weight of 308.21 g/mol. Its IUPAC name is 1-(1-isocyanatoethyl)-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(1-isocyanatoethyl)-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID54320083
Molecular FormulaC10H8N6O6
Molecular Weight308.21 g/mol
Exact Mass308.05
IUPAC Name1-(1-isocyanatoethyl)-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione
SMILESCC(N=C=O)n1c(=O)n(CN=C=O)c(=O)n(CN=C=O)c1=O
InChIInChI=1S/C10H8N6O6/c1-7(13-6-19)16-9(21)14(2-11-4-17)8(20)15(10(16)22)3-12-5-18/h7H,2-3H2,1H3
InChIKeySRAFUUOXTNSRQN-UHFFFAOYSA-N
XLogP-2.39
TPSA154.29 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.21
LogP ≤ 5-2.39
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

1,3,5-Triethyl-1,3,5-triazinane-2,4,6-trione
CID 10130566
1,3,5-Triethyl-1,3,5-triazinane-2,4-dione
CID 21574858
(3,5-Dimethyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetonitrile
CID 5307052
2,4-Dioxo-hexahydro-1,5-diethyl-3-methyl-s-triazine
CID 12397333
1-(2-Isocyanatoethyl)-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione
CID 20580334
1,3-Bis(2-isocyanatoethyl)-5-(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione
CID 20652820
6-(Dimethylamino)-3-ethyl-1-methyl-1,3,5-triazine-2,4(1H,3H)-dione
CID 21509869
1,3,5-Tris(4-isocyanatobutyl)-1,3,5-triazinane-2,4,6-trione
CID 23113468
1,3,5-Triethyl-6-methyl-1,3,5-triazinane-2,4-dione
CID 23541484
1,3-Diethyl-1,3-diazetidine-2,4-dione;1,3,5-triethyl-1,3,5-triazinane-2,4,6-trione
CID 54308965
1-Ethyl-3,5-dimethyl-1,3,5-triazinane-2,4,6-trione
CID 59069006
1,3-Diethyl-5-methyl-1,3,5-triazinane-2,4,6-trione
CID 59728552

Frequently Asked Questions

What is the IUPAC name of 1-(1-isocyanatoethyl)-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-(1-isocyanatoethyl)-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione (CID 54320083) is 1-(1-isocyanatoethyl)-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-(1-isocyanatoethyl)-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-(1-isocyanatoethyl)-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione is CC(N=C=O)n1c(=O)n(CN=C=O)c(=O)n(CN=C=O)c1=O.
What is the InChIKey of 1-(1-isocyanatoethyl)-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is SRAFUUOXTNSRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N6O6/c1-7(13-6-19)16-9(21)14(2-11-4-17)8(20)15(10(16)22)3-12-5-18/h7H,2-3H2,1H3.
What are the key properties of 1-(1-isocyanatoethyl)-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione?
1-(1-isocyanatoethyl)-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 308.21 g/mol, XLogP of -2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-isocyanatoethyl)-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 54320083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).