ethyl N-[2,2,2-trichloro-1-(2,4-dioxopyrimidin-1-yl)ethyl]carbamate

C9H10Cl3N3O4 — CID 3093674

IUPACethyl N-[2,2,2-trichloro-1-(2,4-dioxopyrimidin-1-yl)ethyl]carbamate
SMILESCCOC(=O)NC(n1ccc(=O)[nH]c1=O)C(Cl)(Cl)Cl
InChIInChI=1S/C9H10Cl3N3O4/c1-2-19-8(18)14-6(9(10,11)12)15-4-3-5(16)13-7(15)17/h3-4,6H,2H2,1H3,(H,14,18)(H,13,16,17)
InChIKeyCAXFSUTVBDAIGX-UHFFFAOYSA-N
MW330.56 g/mol
LogP1.15
Rot. Bonds3

About ethyl N-[2,2,2-trichloro-1-(2,4-dioxopyrimidin-1-yl)ethyl]carbamate

ethyl N-[2,2,2-trichloro-1-(2,4-dioxopyrimidin-1-yl)ethyl]carbamate (PubChem CID 3093674) has the molecular formula C9H10Cl3N3O4 and a molecular weight of 330.56 g/mol. Its IUPAC name is ethyl N-[2,2,2-trichloro-1-(2,4-dioxopyrimidin-1-yl)ethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2,2,2-trichloro-1-(2,4-dioxopyrimidin-1-yl)ethyl]carbamate
PubChem CID3093674
Molecular FormulaC9H10Cl3N3O4
Molecular Weight330.56 g/mol
Exact Mass328.97
IUPAC Nameethyl N-[2,2,2-trichloro-1-(2,4-dioxopyrimidin-1-yl)ethyl]carbamate
SMILESCCOC(=O)NC(n1ccc(=O)[nH]c1=O)C(Cl)(Cl)Cl
InChIInChI=1S/C9H10Cl3N3O4/c1-2-19-8(18)14-6(9(10,11)12)15-4-3-5(16)13-7(15)17/h3-4,6H,2H2,1H3,(H,14,18)(H,13,16,17)
InChIKeyCAXFSUTVBDAIGX-UHFFFAOYSA-N
XLogP1.15
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.56
LogP ≤ 51.15
H-Bond Donors ≤ 52
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 ethyl N-[2,2,2-trichloro-1-(2,4-dioxopyrimidin-1-yl)ethyl]carbamate?
The IUPAC name of ethyl N-[2,2,2-trichloro-1-(2,4-dioxopyrimidin-1-yl)ethyl]carbamate (CID 3093674) is ethyl N-[2,2,2-trichloro-1-(2,4-dioxopyrimidin-1-yl)ethyl]carbamate.
What is the SMILES notation for ethyl N-[2,2,2-trichloro-1-(2,4-dioxopyrimidin-1-yl)ethyl]carbamate?
The canonical SMILES for ethyl N-[2,2,2-trichloro-1-(2,4-dioxopyrimidin-1-yl)ethyl]carbamate is CCOC(=O)NC(n1ccc(=O)[nH]c1=O)C(Cl)(Cl)Cl.
What is the InChIKey of ethyl N-[2,2,2-trichloro-1-(2,4-dioxopyrimidin-1-yl)ethyl]carbamate?
The InChIKey is CAXFSUTVBDAIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl3N3O4/c1-2-19-8(18)14-6(9(10,11)12)15-4-3-5(16)13-7(15)17/h3-4,6H,2H2,1H3,(H,14,18)(H,13,16,17).
What are the key properties of ethyl N-[2,2,2-trichloro-1-(2,4-dioxopyrimidin-1-yl)ethyl]carbamate?
ethyl N-[2,2,2-trichloro-1-(2,4-dioxopyrimidin-1-yl)ethyl]carbamate has a molecular weight of 330.56 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2,2,2-trichloro-1-(2,4-dioxopyrimidin-1-yl)ethyl]carbamate is sourced from PubChem (CID 3093674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).