N-(2-acetamidoethyl)-3-chloro-4-nitrobenzamide

C11H12ClN3O4 — CID 82781778

IUPACN-(2-acetamidoethyl)-3-chloro-4-nitrobenzamide
SMILESCC(=O)NCCNC(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C11H12ClN3O4/c1-7(16)13-4-5-14-11(17)8-2-3-10(15(18)19)9(12)6-8/h2-3,6H,4-5H2,1H3,(H,13,16)(H,14,17)
InChIKeyJHFCZMVVUOEUQZ-UHFFFAOYSA-N
MW285.69 g/mol
LogP1.11
Rot. Bonds5

About N-(2-acetamidoethyl)-3-chloro-4-nitrobenzamide

N-(2-acetamidoethyl)-3-chloro-4-nitrobenzamide (PubChem CID 82781778) has the molecular formula C11H12ClN3O4 and a molecular weight of 285.69 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-3-chloro-4-nitrobenzamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-3-chloro-4-nitrobenzamide
PubChem CID82781778
Molecular FormulaC11H12ClN3O4
Molecular Weight285.69 g/mol
Exact Mass285.05
IUPAC NameN-(2-acetamidoethyl)-3-chloro-4-nitrobenzamide
SMILESCC(=O)NCCNC(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C11H12ClN3O4/c1-7(16)13-4-5-14-11(17)8-2-3-10(15(18)19)9(12)6-8/h2-3,6H,4-5H2,1H3,(H,13,16)(H,14,17)
InChIKeyJHFCZMVVUOEUQZ-UHFFFAOYSA-N
XLogP1.11
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.69
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-(2-acetamidoethyl)-4-methyl-3-nitrobenzamide
CID 30595645
3-chloro-N-hexyl-4-nitrobenzamide
CID 82781291
N-(2-acetamidoethyl)-4-amino-3-chloro-5-nitrobenzamide
CID 62155140
3-chloro-N-(5-methylhexyl)-4-nitrobenzamide
CID 82781662
3-chloro-N-(cyanomethyl)-4-nitrobenzamide
CID 82780665
2-[(3-chloro-4-nitrobenzoyl)amino]ethyl carbamate
CID 83210859
3-chloro-4-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
CID 103873119
3-chloro-N-hex-5-ynyl-4-nitrobenzamide
CID 103873331
N-(2-butoxyethyl)-3-chloro-4-nitrobenzamide
CID 82780869
3-chloro-N-[(1-methylcyclobutyl)methyl]-4-nitrobenzamide
CID 103873304
3-chloro-4-nitro-N-(2-piperidin-1-ylethyl)benzamide
CID 82778500
N-[2-(2-amino-2-oxoethoxy)ethyl]-3-chloro-4-nitrobenzamide
CID 104864836

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-3-chloro-4-nitrobenzamide?
The IUPAC name of N-(2-acetamidoethyl)-3-chloro-4-nitrobenzamide (CID 82781778) is N-(2-acetamidoethyl)-3-chloro-4-nitrobenzamide.
What is the SMILES notation for N-(2-acetamidoethyl)-3-chloro-4-nitrobenzamide?
The canonical SMILES for N-(2-acetamidoethyl)-3-chloro-4-nitrobenzamide is CC(=O)NCCNC(=O)c1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of N-(2-acetamidoethyl)-3-chloro-4-nitrobenzamide?
The InChIKey is JHFCZMVVUOEUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O4/c1-7(16)13-4-5-14-11(17)8-2-3-10(15(18)19)9(12)6-8/h2-3,6H,4-5H2,1H3,(H,13,16)(H,14,17).
What are the key properties of N-(2-acetamidoethyl)-3-chloro-4-nitrobenzamide?
N-(2-acetamidoethyl)-3-chloro-4-nitrobenzamide has a molecular weight of 285.69 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-3-chloro-4-nitrobenzamide is sourced from PubChem (CID 82781778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).