1-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-3,5-dimethyl-1,3,5-triazinane-2,4,6-trione

C16H24N4O4 — CID 139372419

IUPAC1-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-3,5-dimethyl-1,3,5-triazinane-2,4,6-trione
SMILESCn1c(=O)n(C)c(=O)n(CC2(C)CC(N=C=O)CC(C)(C)C2)c1=O
InChIInChI=1S/C16H24N4O4/c1-15(2)6-11(17-10-21)7-16(3,8-15)9-20-13(23)18(4)12(22)19(5)14(20)24/h11H,6-9H2,1-5H3
InChIKeyXZSNGOYESCCDIN-UHFFFAOYSA-N
MW336.39 g/mol
LogP0.17
Rot. Bonds3

About 1-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-3,5-dimethyl-1,3,5-triazinane-2,4,6-trione

1-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-3,5-dimethyl-1,3,5-triazinane-2,4,6-trione (PubChem CID 139372419) has the molecular formula C16H24N4O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is 1-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-3,5-dimethyl-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-3,5-dimethyl-1,3,5-triazinane-2,4,6-trione
PubChem CID139372419
Molecular FormulaC16H24N4O4
Molecular Weight336.39 g/mol
Exact Mass336.18
IUPAC Name1-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-3,5-dimethyl-1,3,5-triazinane-2,4,6-trione
SMILESCn1c(=O)n(C)c(=O)n(CC2(C)CC(N=C=O)CC(C)(C)C2)c1=O
InChIInChI=1S/C16H24N4O4/c1-15(2)6-11(17-10-21)7-16(3,8-15)9-20-13(23)18(4)12(22)19(5)14(20)24/h11H,6-9H2,1-5H3
InChIKeyXZSNGOYESCCDIN-UHFFFAOYSA-N
XLogP0.17
TPSA95.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 50.17
H-Bond Donors ≤ 50
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-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-3,5-dimethyl-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-3,5-dimethyl-1,3,5-triazinane-2,4,6-trione (CID 139372419) is 1-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-3,5-dimethyl-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-3,5-dimethyl-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-3,5-dimethyl-1,3,5-triazinane-2,4,6-trione is Cn1c(=O)n(C)c(=O)n(CC2(C)CC(N=C=O)CC(C)(C)C2)c1=O.
What is the InChIKey of 1-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-3,5-dimethyl-1,3,5-triazinane-2,4,6-trione?
The InChIKey is XZSNGOYESCCDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O4/c1-15(2)6-11(17-10-21)7-16(3,8-15)9-20-13(23)18(4)12(22)19(5)14(20)24/h11H,6-9H2,1-5H3.
What are the key properties of 1-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-3,5-dimethyl-1,3,5-triazinane-2,4,6-trione?
1-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-3,5-dimethyl-1,3,5-triazinane-2,4,6-trione has a molecular weight of 336.39 g/mol, XLogP of 0.17, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-3,5-dimethyl-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 139372419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).