methanol;methyl N-[2,2,2-trichloro-1-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)ethyl]carbamate

C10H16Cl3N3O5 — CID 75084801

IUPACmethanol;methyl N-[2,2,2-trichloro-1-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)ethyl]carbamate
SMILESCO.COC(=O)NC(N1CC(C)C(=O)NC1=O)C(Cl)(Cl)Cl
InChIInChI=1S/C9H12Cl3N3O4.CH4O/c1-4-3-15(7(17)13-5(4)16)6(9(10,11)12)14-8(18)19-2;1-2/h4,6H,3H2,1-2H3,(H,14,18)(H,13,16,17);2H,1H3
InChIKeyYTDQQGILGSDBEE-UHFFFAOYSA-N
MW364.61 g/mol
LogP0.84
Rot. Bonds2

About methanol;methyl N-[2,2,2-trichloro-1-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)ethyl]carbamate

methanol;methyl N-[2,2,2-trichloro-1-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)ethyl]carbamate (PubChem CID 75084801) has the molecular formula C10H16Cl3N3O5 and a molecular weight of 364.61 g/mol. Its IUPAC name is methanol;methyl N-[2,2,2-trichloro-1-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)ethyl]carbamate.

Molecular Properties

Compound Namemethanol;methyl N-[2,2,2-trichloro-1-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)ethyl]carbamate
PubChem CID75084801
Molecular FormulaC10H16Cl3N3O5
Molecular Weight364.61 g/mol
Exact Mass363.02
IUPAC Namemethanol;methyl N-[2,2,2-trichloro-1-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)ethyl]carbamate
SMILESCO.COC(=O)NC(N1CC(C)C(=O)NC1=O)C(Cl)(Cl)Cl
InChIInChI=1S/C9H12Cl3N3O4.CH4O/c1-4-3-15(7(17)13-5(4)16)6(9(10,11)12)14-8(18)19-2;1-2/h4,6H,3H2,1-2H3,(H,14,18)(H,13,16,17);2H,1H3
InChIKeyYTDQQGILGSDBEE-UHFFFAOYSA-N
XLogP0.84
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.61
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanol;methyl N-[2,2,2-trichloro-1-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)ethyl]carbamate?
The IUPAC name of methanol;methyl N-[2,2,2-trichloro-1-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)ethyl]carbamate (CID 75084801) is methanol;methyl N-[2,2,2-trichloro-1-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)ethyl]carbamate.
What is the SMILES notation for methanol;methyl N-[2,2,2-trichloro-1-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)ethyl]carbamate?
The canonical SMILES for methanol;methyl N-[2,2,2-trichloro-1-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)ethyl]carbamate is CO.COC(=O)NC(N1CC(C)C(=O)NC1=O)C(Cl)(Cl)Cl.
What is the InChIKey of methanol;methyl N-[2,2,2-trichloro-1-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)ethyl]carbamate?
The InChIKey is YTDQQGILGSDBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Cl3N3O4.CH4O/c1-4-3-15(7(17)13-5(4)16)6(9(10,11)12)14-8(18)19-2;1-2/h4,6H,3H2,1-2H3,(H,14,18)(H,13,16,17);2H,1H3.
What are the key properties of methanol;methyl N-[2,2,2-trichloro-1-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)ethyl]carbamate?
methanol;methyl N-[2,2,2-trichloro-1-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)ethyl]carbamate has a molecular weight of 364.61 g/mol, XLogP of 0.84, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;methyl N-[2,2,2-trichloro-1-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)ethyl]carbamate is sourced from PubChem (CID 75084801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).