N-[2-(2-amino-2-oxoethoxy)ethyl]-3-chloro-4-nitrobenzamide

C11H12ClN3O5 — CID 104864836

IUPACN-[2-(2-amino-2-oxoethoxy)ethyl]-3-chloro-4-nitrobenzamide
SMILESNC(=O)COCCNC(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C11H12ClN3O5/c12-8-5-7(1-2-9(8)15(18)19)11(17)14-3-4-20-6-10(13)16/h1-2,5H,3-4,6H2,(H2,13,16)(H,14,17)
InChIKeyDLEUTXGEIWCLJI-UHFFFAOYSA-N
MW301.69 g/mol
LogP0.48
Rot. Bonds7

About N-[2-(2-amino-2-oxoethoxy)ethyl]-3-chloro-4-nitrobenzamide

N-[2-(2-amino-2-oxoethoxy)ethyl]-3-chloro-4-nitrobenzamide (PubChem CID 104864836) has the molecular formula C11H12ClN3O5 and a molecular weight of 301.69 g/mol. Its IUPAC name is N-[2-(2-amino-2-oxoethoxy)ethyl]-3-chloro-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(2-amino-2-oxoethoxy)ethyl]-3-chloro-4-nitrobenzamide
PubChem CID104864836
Molecular FormulaC11H12ClN3O5
Molecular Weight301.69 g/mol
Exact Mass301.05
IUPAC NameN-[2-(2-amino-2-oxoethoxy)ethyl]-3-chloro-4-nitrobenzamide
SMILESNC(=O)COCCNC(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C11H12ClN3O5/c12-8-5-7(1-2-9(8)15(18)19)11(17)14-3-4-20-6-10(13)16/h1-2,5H,3-4,6H2,(H2,13,16)(H,14,17)
InChIKeyDLEUTXGEIWCLJI-UHFFFAOYSA-N
XLogP0.48
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.69
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-[(3-chloro-4-nitrobenzoyl)amino]ethyl carbamate
CID 83210859
N-(2-butoxyethyl)-3-chloro-4-nitrobenzamide
CID 82780869
N-(2-acetamidoethyl)-3-chloro-4-nitrobenzamide
CID 82781778
4-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-3,5-dichlorobenzamide
CID 103873774
3-chloro-N-hexyl-4-nitrobenzamide
CID 82781291
N-[2-(2-amino-2-oxoethoxy)ethyl]-3-chloro-2-nitrobenzamide
CID 103819811
3-chloro-4-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
CID 103873119
3-chloro-N-hex-5-ynyl-4-nitrobenzamide
CID 103873331
2-[2-(5-chloro-2-nitroanilino)ethoxy]acetamide
CID 106239649
3-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitrobenzamide
CID 115700380
N-(5-amino-5-oxopentyl)-4-chloro-3-nitrobenzamide
CID 106235410
N-[2-(2-amino-2-oxoethoxy)ethyl]-2-chloropyridine-4-carboxamide
CID 103767651

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-amino-2-oxoethoxy)ethyl]-3-chloro-4-nitrobenzamide?
The IUPAC name of N-[2-(2-amino-2-oxoethoxy)ethyl]-3-chloro-4-nitrobenzamide (CID 104864836) is N-[2-(2-amino-2-oxoethoxy)ethyl]-3-chloro-4-nitrobenzamide.
What is the SMILES notation for N-[2-(2-amino-2-oxoethoxy)ethyl]-3-chloro-4-nitrobenzamide?
The canonical SMILES for N-[2-(2-amino-2-oxoethoxy)ethyl]-3-chloro-4-nitrobenzamide is NC(=O)COCCNC(=O)c1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of N-[2-(2-amino-2-oxoethoxy)ethyl]-3-chloro-4-nitrobenzamide?
The InChIKey is DLEUTXGEIWCLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O5/c12-8-5-7(1-2-9(8)15(18)19)11(17)14-3-4-20-6-10(13)16/h1-2,5H,3-4,6H2,(H2,13,16)(H,14,17).
What are the key properties of N-[2-(2-amino-2-oxoethoxy)ethyl]-3-chloro-4-nitrobenzamide?
N-[2-(2-amino-2-oxoethoxy)ethyl]-3-chloro-4-nitrobenzamide has a molecular weight of 301.69 g/mol, XLogP of 0.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-amino-2-oxoethoxy)ethyl]-3-chloro-4-nitrobenzamide is sourced from PubChem (CID 104864836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).