4-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide;hydrochloride

C10H13Cl2N3O3 — CID 119500583

IUPAC4-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide;hydrochloride
SMILESCNCCNC(=O)c1ccc(Cl)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C10H12ClN3O3.ClH/c1-12-4-5-13-10(15)8-3-2-7(11)6-9(8)14(16)17;/h2-3,6,12H,4-5H2,1H3,(H,13,15);1H
InChIKeyNFXGQOWHICMRTC-UHFFFAOYSA-N
MW294.14 g/mol
LogP1.62
Rot. Bonds5

About 4-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide;hydrochloride

4-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide;hydrochloride (PubChem CID 119500583) has the molecular formula C10H13Cl2N3O3 and a molecular weight of 294.14 g/mol. Its IUPAC name is 4-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide;hydrochloride.

Molecular Properties

Compound Name4-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide;hydrochloride
PubChem CID119500583
Molecular FormulaC10H13Cl2N3O3
Molecular Weight294.14 g/mol
Exact Mass293.03
IUPAC Name4-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide;hydrochloride
SMILESCNCCNC(=O)c1ccc(Cl)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C10H12ClN3O3.ClH/c1-12-4-5-13-10(15)8-3-2-7(11)6-9(8)14(16)17;/h2-3,6,12H,4-5H2,1H3,(H,13,15);1H
InChIKeyNFXGQOWHICMRTC-UHFFFAOYSA-N
XLogP1.62
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.14
LogP ≤ 51.62
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

5-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide
CID 55101050
4-chloro-N-[2-methyl-3-(methylamino)propyl]-2-nitrobenzamide
CID 81479371
4-chloro-N-[2-[(4-hydroxybenzoyl)amino]ethyl]-2-nitrobenzamide
CID 55736753
N-(5-bromopentyl)-4-chloro-2-nitrobenzamide
CID 107322126
4-chloro-2-fluoro-N-[2-(methylamino)ethyl]benzamide;hydrochloride
CID 119500505
4-chloro-N-[2-(cycloheptylamino)ethyl]-2-nitrobenzamide
CID 119619506
4-chloro-N-(3-methyl-2-oxobutyl)-2-nitrobenzamide
CID 64996640
4-chloro-N-[2-(ethylamino)-2-oxoethyl]-2-nitrobenzamide
CID 9224325
2-chloro-N-[2-(methylamino)ethyl]-4-nitrobenzamide
CID 119501030
2,5-dichloro-N-[2-(methylamino)ethyl]benzamide
CID 62659102
N-(3-bromo-4-methoxybutyl)-4-chloro-2-nitrobenzamide
CID 106244850
4-chloro-N-[3-(4-chloro-2-methylphenoxy)propyl]-2-nitrobenzamide
CID 60578491

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide;hydrochloride?
The IUPAC name of 4-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide;hydrochloride (CID 119500583) is 4-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide;hydrochloride.
What is the SMILES notation for 4-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide;hydrochloride?
The canonical SMILES for 4-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide;hydrochloride is CNCCNC(=O)c1ccc(Cl)cc1[N+](=O)[O-].Cl.
What is the InChIKey of 4-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide;hydrochloride?
The InChIKey is NFXGQOWHICMRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O3.ClH/c1-12-4-5-13-10(15)8-3-2-7(11)6-9(8)14(16)17;/h2-3,6,12H,4-5H2,1H3,(H,13,15);1H.
What are the key properties of 4-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide;hydrochloride?
4-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide;hydrochloride has a molecular weight of 294.14 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide;hydrochloride is sourced from PubChem (CID 119500583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).