N-(2-chloroethylcarbamoyl)-2-(2-nitrophenoxy)acetamide

C11H12ClN3O5 — CID 141350081

IUPACN-(2-chloroethylcarbamoyl)-2-(2-nitrophenoxy)acetamide
SMILESO=C(COc1ccccc1[N+](=O)[O-])NC(=O)NCCCl
InChIInChI=1S/C11H12ClN3O5/c12-5-6-13-11(17)14-10(16)7-20-9-4-2-1-3-8(9)15(18)19/h1-4H,5-7H2,(H2,13,14,16,17)
InChIKeyININITLLXXHCRZ-UHFFFAOYSA-N
MW301.69 g/mol
LogP1.04
Rot. Bonds6

About N-(2-chloroethylcarbamoyl)-2-(2-nitrophenoxy)acetamide

N-(2-chloroethylcarbamoyl)-2-(2-nitrophenoxy)acetamide (PubChem CID 141350081) has the molecular formula C11H12ClN3O5 and a molecular weight of 301.69 g/mol. Its IUPAC name is N-(2-chloroethylcarbamoyl)-2-(2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-(2-chloroethylcarbamoyl)-2-(2-nitrophenoxy)acetamide
PubChem CID141350081
Molecular FormulaC11H12ClN3O5
Molecular Weight301.69 g/mol
Exact Mass301.05
IUPAC NameN-(2-chloroethylcarbamoyl)-2-(2-nitrophenoxy)acetamide
SMILESO=C(COc1ccccc1[N+](=O)[O-])NC(=O)NCCCl
InChIInChI=1S/C11H12ClN3O5/c12-5-6-13-11(17)14-10(16)7-20-9-4-2-1-3-8(9)15(18)19/h1-4H,5-7H2,(H2,13,14,16,17)
InChIKeyININITLLXXHCRZ-UHFFFAOYSA-N
XLogP1.04
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.69
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-ethoxypropylcarbamoyl)-2-(2-nitrophenoxy)acetamide
CID 4823165
N-ethyl-2-(2-nitrophenoxy)acetamide
CID 2500383
N-[[(2S)-butan-2-yl]carbamoyl]-2-(2-nitrophenoxy)acetamide
CID 7819293
N-(4-hydroxybutyl)-2-(2-nitrophenoxy)acetamide
CID 106843022
2-(2-nitrophenoxy)-N-(2,2,2-trifluoroethyl)acetamide
CID 2500342
[2-[2-[[2-[2-(2-nitrophenoxy)acetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 16540047
N-[(2-chlorophenyl)methyl]-2-(2-nitrophenoxy)acetamide
CID 2500531
N-[2-(4-ethoxyphenoxy)ethyl]-2-(2-nitrophenoxy)acetamide
CID 27875414
N-(butylcarbamoyl)-2-(4-chloro-2-nitrophenoxy)acetamide
CID 27457451
N-(2-bromoprop-2-enyl)-2-(2-nitrophenoxy)acetamide
CID 47439210
N-(4-methylpentyl)-2-(2-nitrophenoxy)acetamide
CID 134023288
2-(5-fluoro-2-nitrophenoxy)-N-(phenylcarbamoyl)acetamide
CID 26814603

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethylcarbamoyl)-2-(2-nitrophenoxy)acetamide?
The IUPAC name of N-(2-chloroethylcarbamoyl)-2-(2-nitrophenoxy)acetamide (CID 141350081) is N-(2-chloroethylcarbamoyl)-2-(2-nitrophenoxy)acetamide.
What is the SMILES notation for N-(2-chloroethylcarbamoyl)-2-(2-nitrophenoxy)acetamide?
The canonical SMILES for N-(2-chloroethylcarbamoyl)-2-(2-nitrophenoxy)acetamide is O=C(COc1ccccc1[N+](=O)[O-])NC(=O)NCCCl.
What is the InChIKey of N-(2-chloroethylcarbamoyl)-2-(2-nitrophenoxy)acetamide?
The InChIKey is ININITLLXXHCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O5/c12-5-6-13-11(17)14-10(16)7-20-9-4-2-1-3-8(9)15(18)19/h1-4H,5-7H2,(H2,13,14,16,17).
What are the key properties of N-(2-chloroethylcarbamoyl)-2-(2-nitrophenoxy)acetamide?
N-(2-chloroethylcarbamoyl)-2-(2-nitrophenoxy)acetamide has a molecular weight of 301.69 g/mol, XLogP of 1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethylcarbamoyl)-2-(2-nitrophenoxy)acetamide is sourced from PubChem (CID 141350081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).