N-(2-amino-2-oxoethyl)-N-[(2R)-2-chloropropyl]-2-cyanoacetamide

C8H12ClN3O2 — CID 175048111

IUPACN-(2-amino-2-oxoethyl)-N-[(2R)-2-chloropropyl]-2-cyanoacetamide
SMILESC[C@@H](Cl)CN(CC(N)=O)C(=O)CC#N
InChIInChI=1S/C8H12ClN3O2/c1-6(9)4-12(5-7(11)13)8(14)2-3-10/h6H,2,4-5H2,1H3,(H2,11,13)/t6-/m1/s1
InChIKeyUGHALODZPZYHSE-ZCFIWIBFSA-N
MW217.66 g/mol
LogP-0.16
Rot. Bonds5

About N-(2-amino-2-oxoethyl)-N-[(2R)-2-chloropropyl]-2-cyanoacetamide

N-(2-amino-2-oxoethyl)-N-[(2R)-2-chloropropyl]-2-cyanoacetamide (PubChem CID 175048111) has the molecular formula C8H12ClN3O2 and a molecular weight of 217.66 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-N-[(2R)-2-chloropropyl]-2-cyanoacetamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-N-[(2R)-2-chloropropyl]-2-cyanoacetamide
PubChem CID175048111
Molecular FormulaC8H12ClN3O2
Molecular Weight217.66 g/mol
Exact Mass217.06
IUPAC NameN-(2-amino-2-oxoethyl)-N-[(2R)-2-chloropropyl]-2-cyanoacetamide
SMILESC[C@@H](Cl)CN(CC(N)=O)C(=O)CC#N
InChIInChI=1S/C8H12ClN3O2/c1-6(9)4-12(5-7(11)13)8(14)2-3-10/h6H,2,4-5H2,1H3,(H2,11,13)/t6-/m1/s1
InChIKeyUGHALODZPZYHSE-ZCFIWIBFSA-N
XLogP-0.16
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.66
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-(2-amino-2-oxoethyl)-N-[(2R)-2-chloropropyl]-2-cyanoacetamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-N-[(2R)-2-chloropropyl]-2-cyanoacetamide (CID 175048111) is N-(2-amino-2-oxoethyl)-N-[(2R)-2-chloropropyl]-2-cyanoacetamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-N-[(2R)-2-chloropropyl]-2-cyanoacetamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-N-[(2R)-2-chloropropyl]-2-cyanoacetamide is C[C@@H](Cl)CN(CC(N)=O)C(=O)CC#N.
What is the InChIKey of N-(2-amino-2-oxoethyl)-N-[(2R)-2-chloropropyl]-2-cyanoacetamide?
The InChIKey is UGHALODZPZYHSE-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H12ClN3O2/c1-6(9)4-12(5-7(11)13)8(14)2-3-10/h6H,2,4-5H2,1H3,(H2,11,13)/t6-/m1/s1.
What are the key properties of N-(2-amino-2-oxoethyl)-N-[(2R)-2-chloropropyl]-2-cyanoacetamide?
N-(2-amino-2-oxoethyl)-N-[(2R)-2-chloropropyl]-2-cyanoacetamide has a molecular weight of 217.66 g/mol, XLogP of -0.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-N-[(2R)-2-chloropropyl]-2-cyanoacetamide is sourced from PubChem (CID 175048111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).