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

C9H9N5O5 — CID 175009254

IUPAC1,3-bis(2-isocyanatoethyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=C=NCCn1c(=O)[nH]c(=O)n(CCN=C=O)c1=O
InChIInChI=1S/C9H9N5O5/c15-5-10-1-3-13-7(17)12-8(18)14(9(13)19)4-2-11-6-16/h1-4H2,(H,12,17,18)
InChIKeyNWPIOFFJEJOVFK-UHFFFAOYSA-N
MW267.20 g/mol
LogP-2.63
Rot. Bonds6

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

1,3-bis(2-isocyanatoethyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 175009254) has the molecular formula C9H9N5O5 and a molecular weight of 267.20 g/mol. Its IUPAC name is 1,3-bis(2-isocyanatoethyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-bis(2-isocyanatoethyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID175009254
Molecular FormulaC9H9N5O5
Molecular Weight267.20 g/mol
Exact Mass267.06
IUPAC Name1,3-bis(2-isocyanatoethyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=C=NCCn1c(=O)[nH]c(=O)n(CCN=C=O)c1=O
InChIInChI=1S/C9H9N5O5/c15-5-10-1-3-13-7(17)12-8(18)14(9(13)19)4-2-11-6-16/h1-4H2,(H,12,17,18)
InChIKeyNWPIOFFJEJOVFK-UHFFFAOYSA-N
XLogP-2.63
TPSA135.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.20
LogP ≤ 5-2.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-bis[3-(2-hydroxyethylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione
CID 156903007
3,5-bis(6-isocyanatohexyl)-6-(6-isocyanatohexylimino)-1,3,5-oxadiazinane-2,4-dione
CID 22641207
1-ethyl-3,5-bis(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione;methane
CID 159494877
3-[3,5-bis(2-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid;4-[3,5-bis(3-carboxypropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]butanoic acid;3-[3-(2-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid
CID 161353984
1-[[3-[[3,5-bis[[3-(isocyanatomethyl)phenyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]phenyl]methyl]-3,5-bis[[3-(isocyanatomethyl)phenyl]methyl]-1,3,5-triazinane-2,4,6-trione
CID 163909782
2,6-bis(5-isocyanatopentyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 101060676
1,2-diisocyanatoethane;hydrazine
CID 155127889
1-(iodomethyl)-3-(sulfanylmethyl)-1,3,5-triazinane-2,4,6-trione
CID 143286104
1,6-diisocyanatohexane;1,5-diisocyanatopentane
CID 23110384
2-amino-6-chloro-9-(2-hydroxyethyl)-7H-purin-8-one
CID 86696631
2-methoxyethyl 2-[4-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]butylamino]acetate
CID 90442034
1,3-bis[[3-(isocyanatomethyl)cyclohexyl]methyl]-5-methyl-1,3,5-triazinane-2,4,6-trione
CID 139574254

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-isocyanatoethyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3-bis(2-isocyanatoethyl)-1,3,5-triazinane-2,4,6-trione (CID 175009254) is 1,3-bis(2-isocyanatoethyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3-bis(2-isocyanatoethyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3-bis(2-isocyanatoethyl)-1,3,5-triazinane-2,4,6-trione is O=C=NCCn1c(=O)[nH]c(=O)n(CCN=C=O)c1=O.
What is the InChIKey of 1,3-bis(2-isocyanatoethyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is NWPIOFFJEJOVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O5/c15-5-10-1-3-13-7(17)12-8(18)14(9(13)19)4-2-11-6-16/h1-4H2,(H,12,17,18).
What are the key properties of 1,3-bis(2-isocyanatoethyl)-1,3,5-triazinane-2,4,6-trione?
1,3-bis(2-isocyanatoethyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 267.20 g/mol, XLogP of -2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-isocyanatoethyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 175009254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).