1-hexyl-1,3,5-triazinane-2,4,6-trione;isocyanic acid

C10H16N4O4 — CID 172765496

IUPAC1-hexyl-1,3,5-triazinane-2,4,6-trione;isocyanic acid
SMILESCCCCCCn1c(=O)[nH]c(=O)[nH]c1=O.N=C=O
InChIInChI=1S/C9H15N3O3.CHNO/c1-2-3-4-5-6-12-8(14)10-7(13)11-9(12)15;2-1-3/h2-6H2,1H3,(H2,10,11,13,14,15);2H
InChIKeyMGHCHSDXXGMFOA-UHFFFAOYSA-N
MW256.26 g/mol
LogP-0.29
Rot. Bonds5

About 1-hexyl-1,3,5-triazinane-2,4,6-trione;isocyanic acid

1-hexyl-1,3,5-triazinane-2,4,6-trione;isocyanic acid (PubChem CID 172765496) has the molecular formula C10H16N4O4 and a molecular weight of 256.26 g/mol. Its IUPAC name is 1-hexyl-1,3,5-triazinane-2,4,6-trione;isocyanic acid.

Molecular Properties

Compound Name1-hexyl-1,3,5-triazinane-2,4,6-trione;isocyanic acid
PubChem CID172765496
Molecular FormulaC10H16N4O4
Molecular Weight256.26 g/mol
Exact Mass256.12
IUPAC Name1-hexyl-1,3,5-triazinane-2,4,6-trione;isocyanic acid
SMILESCCCCCCn1c(=O)[nH]c(=O)[nH]c1=O.N=C=O
InChIInChI=1S/C9H15N3O3.CHNO/c1-2-3-4-5-6-12-8(14)10-7(13)11-9(12)15;2-1-3/h2-6H2,1H3,(H2,10,11,13,14,15);2H
InChIKeyMGHCHSDXXGMFOA-UHFFFAOYSA-N
XLogP-0.29
TPSA128.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-decyl-5-ethyl-6-hydroxypyrimidine-2,4-dione
CID 115948792
6-hydroxy-5-methyl-1-octylpyrimidine-2,4-dione
CID 112601536
icosane;isocyanic acid
CID 87494642
hexadecane;isocyanic acid
CID 159966047
heptane;isocyanic acid
CID 87075966
1-(nonoxymethyl)-1,3,5-triazinane-2,4,6-trione
CID 142290124
1-heptyl-3-(2-methylbutan-2-yl)-1,3,5-triazinane-2,4,6-trione
CID 138657795
6-amino-1-tetradecylpyrimidine-2,4-dione
CID 22924826
1-butyl-5-(C-ethyl-N-hexylcarbonimidoyl)-6-hydroxypyrimidine-2,4-dione
CID 3251903
1-[3-(dibutoxymethylsilyl)propyl]-1,3,5-triazinane-2,4,6-trione
CID 172845365
6-chloro-3-hexyl-5-propyl-1H-pyrimidine-2,4-dione
CID 113404730
6-amino-1-hexyl-5-nitrosopyrimidine-2,4-dione
CID 10331856

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-1,3,5-triazinane-2,4,6-trione;isocyanic acid?
The IUPAC name of 1-hexyl-1,3,5-triazinane-2,4,6-trione;isocyanic acid (CID 172765496) is 1-hexyl-1,3,5-triazinane-2,4,6-trione;isocyanic acid.
What is the SMILES notation for 1-hexyl-1,3,5-triazinane-2,4,6-trione;isocyanic acid?
The canonical SMILES for 1-hexyl-1,3,5-triazinane-2,4,6-trione;isocyanic acid is CCCCCCn1c(=O)[nH]c(=O)[nH]c1=O.N=C=O.
What is the InChIKey of 1-hexyl-1,3,5-triazinane-2,4,6-trione;isocyanic acid?
The InChIKey is MGHCHSDXXGMFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3.CHNO/c1-2-3-4-5-6-12-8(14)10-7(13)11-9(12)15;2-1-3/h2-6H2,1H3,(H2,10,11,13,14,15);2H.
What are the key properties of 1-hexyl-1,3,5-triazinane-2,4,6-trione;isocyanic acid?
1-hexyl-1,3,5-triazinane-2,4,6-trione;isocyanic acid has a molecular weight of 256.26 g/mol, XLogP of -0.29, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-1,3,5-triazinane-2,4,6-trione;isocyanic acid is sourced from PubChem (CID 172765496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).