1-(1,1-diisocyanatohexan-2-yl)-1,3,5-triazinane-2,4,6-trione

C11H13N5O5 — CID 56989041

IUPAC1-(1,1-diisocyanatohexan-2-yl)-1,3,5-triazinane-2,4,6-trione
SMILESCCCCC(C(N=C=O)N=C=O)n1c(=O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C11H13N5O5/c1-2-3-4-7(8(12-5-17)13-6-18)16-10(20)14-9(19)15-11(16)21/h7-8H,2-4H2,1H3,(H2,14,15,19,20,21)
InChIKeyIDRXWZRUGQCMRI-UHFFFAOYSA-N
MW295.26 g/mol
LogP-1.05
Rot. Bonds7

About 1-(1,1-diisocyanatohexan-2-yl)-1,3,5-triazinane-2,4,6-trione

1-(1,1-diisocyanatohexan-2-yl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 56989041) has the molecular formula C11H13N5O5 and a molecular weight of 295.26 g/mol. Its IUPAC name is 1-(1,1-diisocyanatohexan-2-yl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(1,1-diisocyanatohexan-2-yl)-1,3,5-triazinane-2,4,6-trione
PubChem CID56989041
Molecular FormulaC11H13N5O5
Molecular Weight295.26 g/mol
Exact Mass295.09
IUPAC Name1-(1,1-diisocyanatohexan-2-yl)-1,3,5-triazinane-2,4,6-trione
SMILESCCCCC(C(N=C=O)N=C=O)n1c(=O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C11H13N5O5/c1-2-3-4-7(8(12-5-17)13-6-18)16-10(20)14-9(19)15-11(16)21/h7-8H,2-4H2,1H3,(H2,14,15,19,20,21)
InChIKeyIDRXWZRUGQCMRI-UHFFFAOYSA-N
XLogP-1.05
TPSA146.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 5-1.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 1-(1,1-diisocyanatohexan-2-yl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-(1,1-diisocyanatohexan-2-yl)-1,3,5-triazinane-2,4,6-trione (CID 56989041) is 1-(1,1-diisocyanatohexan-2-yl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-(1,1-diisocyanatohexan-2-yl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-(1,1-diisocyanatohexan-2-yl)-1,3,5-triazinane-2,4,6-trione is CCCCC(C(N=C=O)N=C=O)n1c(=O)[nH]c(=O)[nH]c1=O.
What is the InChIKey of 1-(1,1-diisocyanatohexan-2-yl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is IDRXWZRUGQCMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O5/c1-2-3-4-7(8(12-5-17)13-6-18)16-10(20)14-9(19)15-11(16)21/h7-8H,2-4H2,1H3,(H2,14,15,19,20,21).
What are the key properties of 1-(1,1-diisocyanatohexan-2-yl)-1,3,5-triazinane-2,4,6-trione?
1-(1,1-diisocyanatohexan-2-yl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 295.26 g/mol, XLogP of -1.05, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-diisocyanatohexan-2-yl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 56989041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).