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

C10H12ClN3O3 — CID 55101050

IUPAC5-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide
SMILESCNCCNC(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H12ClN3O3/c1-12-4-5-13-10(15)8-6-7(11)2-3-9(8)14(16)17/h2-3,6,12H,4-5H2,1H3,(H,13,15)
InChIKeyIHFDLBOGKPBOLG-UHFFFAOYSA-N
MW257.68 g/mol
LogP1.20
Rot. Bonds5

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

5-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide (PubChem CID 55101050) has the molecular formula C10H12ClN3O3 and a molecular weight of 257.68 g/mol. Its IUPAC name is 5-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide.

Molecular Properties

Compound Name5-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide
PubChem CID55101050
Molecular FormulaC10H12ClN3O3
Molecular Weight257.68 g/mol
Exact Mass257.06
IUPAC Name5-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide
SMILESCNCCNC(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H12ClN3O3/c1-12-4-5-13-10(15)8-6-7(11)2-3-9(8)14(16)17/h2-3,6,12H,4-5H2,1H3,(H,13,15)
InChIKeyIHFDLBOGKPBOLG-UHFFFAOYSA-N
XLogP1.20
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.68
LogP ≤ 51.20
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

4-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide;hydrochloride
CID 119500583
5-chloro-N-ethyl-2-nitrobenzamide
CID 3463536
5-chloro-N-decyl-2-nitrobenzamide
CID 4113586
5-chloro-N-(3-chlorobutyl)-2-nitrobenzamide
CID 113272743
5-fluoro-N-[2-(methylamino)ethyl]-2-nitrobenzamide;hydrochloride
CID 119502800
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
2,5-dichloro-N-[2-(methylamino)ethyl]benzamide
CID 62659102
5-chloro-N-(2-hydroxy-2-methylpropyl)-2-nitrobenzamide
CID 65107531
5-chloro-N-[2-(2-chloroethoxy)ethyl]-2-nitrobenzamide
CID 114297884
5-[(5-chloro-2-nitrobenzoyl)amino]-2-methylpentanoic acid
CID 104682434

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide?
The IUPAC name of 5-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide (CID 55101050) is 5-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide.
What is the SMILES notation for 5-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide?
The canonical SMILES for 5-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide is CNCCNC(=O)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide?
The InChIKey is IHFDLBOGKPBOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O3/c1-12-4-5-13-10(15)8-6-7(11)2-3-9(8)14(16)17/h2-3,6,12H,4-5H2,1H3,(H,13,15).
What are the key properties of 5-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide?
5-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide has a molecular weight of 257.68 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide is sourced from PubChem (CID 55101050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).