5-chloro-N-[2-(2-chloroethoxy)ethyl]-2-nitrobenzamide

C11H12Cl2N2O4 — CID 114297884

IUPAC5-chloro-N-[2-(2-chloroethoxy)ethyl]-2-nitrobenzamide
SMILESO=C(NCCOCCCl)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H12Cl2N2O4/c12-3-5-19-6-4-14-11(16)9-7-8(13)1-2-10(9)15(17)18/h1-2,7H,3-6H2,(H,14,16)
InChIKeyLVYLNPGNIADWFE-UHFFFAOYSA-N
MW307.13 g/mol
LogP2.23
Rot. Bonds7

About 5-chloro-N-[2-(2-chloroethoxy)ethyl]-2-nitrobenzamide

5-chloro-N-[2-(2-chloroethoxy)ethyl]-2-nitrobenzamide (PubChem CID 114297884) has the molecular formula C11H12Cl2N2O4 and a molecular weight of 307.13 g/mol. Its IUPAC name is 5-chloro-N-[2-(2-chloroethoxy)ethyl]-2-nitrobenzamide.

Molecular Properties

Compound Name5-chloro-N-[2-(2-chloroethoxy)ethyl]-2-nitrobenzamide
PubChem CID114297884
Molecular FormulaC11H12Cl2N2O4
Molecular Weight307.13 g/mol
Exact Mass306.02
IUPAC Name5-chloro-N-[2-(2-chloroethoxy)ethyl]-2-nitrobenzamide
SMILESO=C(NCCOCCCl)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H12Cl2N2O4/c12-3-5-19-6-4-14-11(16)9-7-8(13)1-2-10(9)15(17)18/h1-2,7H,3-6H2,(H,14,16)
InChIKeyLVYLNPGNIADWFE-UHFFFAOYSA-N
XLogP2.23
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.13
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

5-chloro-N-[2-(2-chloroethoxy)ethyl]-2-fluorobenzamide
CID 114297427
5-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide
CID 55101050
5-chloro-N-[3-(2-methylpropoxy)propyl]-2-nitrobenzamide
CID 60667505
5-chloro-N-ethyl-2-nitrobenzamide
CID 3463536
5-chloro-N-[2-(2-chloroethoxy)ethyl]-2-methoxybenzamide
CID 114297830
5-chloro-N-(3-chlorobutyl)-2-nitrobenzamide
CID 113272743
5-chloro-N-decyl-2-nitrobenzamide
CID 4113586
N-[2-(2-chloroethoxy)ethyl]-4-methyl-3-nitrobenzamide
CID 114297542
5-chloro-N-[2-[ethyl(methyl)amino]ethyl]-2-nitrobenzamide
CID 62641303
5-chloro-N-(3-chloropentyl)-2-nitrobenzamide
CID 113497920
5-chloro-N-(4-methylsulfanylbutyl)-2-nitrobenzamide
CID 115635860
5-chloro-N-(2-hydroxy-2-methylpropyl)-2-nitrobenzamide
CID 65107531

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(2-chloroethoxy)ethyl]-2-nitrobenzamide?
The IUPAC name of 5-chloro-N-[2-(2-chloroethoxy)ethyl]-2-nitrobenzamide (CID 114297884) is 5-chloro-N-[2-(2-chloroethoxy)ethyl]-2-nitrobenzamide.
What is the SMILES notation for 5-chloro-N-[2-(2-chloroethoxy)ethyl]-2-nitrobenzamide?
The canonical SMILES for 5-chloro-N-[2-(2-chloroethoxy)ethyl]-2-nitrobenzamide is O=C(NCCOCCCl)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-N-[2-(2-chloroethoxy)ethyl]-2-nitrobenzamide?
The InChIKey is LVYLNPGNIADWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2N2O4/c12-3-5-19-6-4-14-11(16)9-7-8(13)1-2-10(9)15(17)18/h1-2,7H,3-6H2,(H,14,16).
What are the key properties of 5-chloro-N-[2-(2-chloroethoxy)ethyl]-2-nitrobenzamide?
5-chloro-N-[2-(2-chloroethoxy)ethyl]-2-nitrobenzamide has a molecular weight of 307.13 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-(2-chloroethoxy)ethyl]-2-nitrobenzamide is sourced from PubChem (CID 114297884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).