N-(2-chloroacetyl)-2-methyl-3,5-dioxopiperazine-1-carboxamide

C8H10ClN3O4 — CID 66074493

IUPACN-(2-chloroacetyl)-2-methyl-3,5-dioxopiperazine-1-carboxamide
SMILESCC1C(=O)NC(=O)CN1C(=O)NC(=O)CCl
InChIInChI=1S/C8H10ClN3O4/c1-4-7(15)10-6(14)3-12(4)8(16)11-5(13)2-9/h4H,2-3H2,1H3,(H,10,14,15)(H,11,13,16)
InChIKeyBMWQPXNQUFCHNG-UHFFFAOYSA-N
MW247.64 g/mol
LogP-1.19
Rot. Bonds1

About N-(2-chloroacetyl)-2-methyl-3,5-dioxopiperazine-1-carboxamide

N-(2-chloroacetyl)-2-methyl-3,5-dioxopiperazine-1-carboxamide (PubChem CID 66074493) has the molecular formula C8H10ClN3O4 and a molecular weight of 247.64 g/mol. Its IUPAC name is N-(2-chloroacetyl)-2-methyl-3,5-dioxopiperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-chloroacetyl)-2-methyl-3,5-dioxopiperazine-1-carboxamide
PubChem CID66074493
Molecular FormulaC8H10ClN3O4
Molecular Weight247.64 g/mol
Exact Mass247.04
IUPAC NameN-(2-chloroacetyl)-2-methyl-3,5-dioxopiperazine-1-carboxamide
SMILESCC1C(=O)NC(=O)CN1C(=O)NC(=O)CCl
InChIInChI=1S/C8H10ClN3O4/c1-4-7(15)10-6(14)3-12(4)8(16)11-5(13)2-9/h4H,2-3H2,1H3,(H,10,14,15)(H,11,13,16)
InChIKeyBMWQPXNQUFCHNG-UHFFFAOYSA-N
XLogP-1.19
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.64
LogP ≤ 5-1.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloroacetyl)-2-methyl-3,5-dioxopiperazine-1-carboxamide?
The IUPAC name of N-(2-chloroacetyl)-2-methyl-3,5-dioxopiperazine-1-carboxamide (CID 66074493) is N-(2-chloroacetyl)-2-methyl-3,5-dioxopiperazine-1-carboxamide.
What is the SMILES notation for N-(2-chloroacetyl)-2-methyl-3,5-dioxopiperazine-1-carboxamide?
The canonical SMILES for N-(2-chloroacetyl)-2-methyl-3,5-dioxopiperazine-1-carboxamide is CC1C(=O)NC(=O)CN1C(=O)NC(=O)CCl.
What is the InChIKey of N-(2-chloroacetyl)-2-methyl-3,5-dioxopiperazine-1-carboxamide?
The InChIKey is BMWQPXNQUFCHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN3O4/c1-4-7(15)10-6(14)3-12(4)8(16)11-5(13)2-9/h4H,2-3H2,1H3,(H,10,14,15)(H,11,13,16).
What are the key properties of N-(2-chloroacetyl)-2-methyl-3,5-dioxopiperazine-1-carboxamide?
N-(2-chloroacetyl)-2-methyl-3,5-dioxopiperazine-1-carboxamide has a molecular weight of 247.64 g/mol, XLogP of -1.19, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroacetyl)-2-methyl-3,5-dioxopiperazine-1-carboxamide is sourced from PubChem (CID 66074493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).