2-iodo-N-[2-(methylamino)ethyl]-4-nitrobenzamide

C10H12IN3O3 — CID 119504337

IUPAC2-iodo-N-[2-(methylamino)ethyl]-4-nitrobenzamide
SMILESCNCCNC(=O)c1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C10H12IN3O3/c1-12-4-5-13-10(15)8-3-2-7(14(16)17)6-9(8)11/h2-3,6,12H,4-5H2,1H3,(H,13,15)
InChIKeyIJGGJZOUFCUITJ-UHFFFAOYSA-N
MW349.13 g/mol
LogP1.15
Rot. Bonds5

About 2-iodo-N-[2-(methylamino)ethyl]-4-nitrobenzamide

2-iodo-N-[2-(methylamino)ethyl]-4-nitrobenzamide (PubChem CID 119504337) has the molecular formula C10H12IN3O3 and a molecular weight of 349.13 g/mol. Its IUPAC name is 2-iodo-N-[2-(methylamino)ethyl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-iodo-N-[2-(methylamino)ethyl]-4-nitrobenzamide
PubChem CID119504337
Molecular FormulaC10H12IN3O3
Molecular Weight349.13 g/mol
Exact Mass348.99
IUPAC Name2-iodo-N-[2-(methylamino)ethyl]-4-nitrobenzamide
SMILESCNCCNC(=O)c1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C10H12IN3O3/c1-12-4-5-13-10(15)8-3-2-7(14(16)17)6-9(8)11/h2-3,6,12H,4-5H2,1H3,(H,13,15)
InChIKeyIJGGJZOUFCUITJ-UHFFFAOYSA-N
XLogP1.15
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.13
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-chloro-N-[2-(methylamino)ethyl]-4-nitrobenzamide
CID 119501030
2-methyl-N-[2-(methylamino)ethyl]-4-nitrobenzamide;hydrochloride
CID 119502547
2-methyl-N-[3-(methylamino)propyl]-5-nitrobenzamide;hydrochloride
CID 119430057
N-[3-(aminomethyl)pentan-3-yl]-2-iodo-4-nitrobenzamide
CID 119572047
2-iodo-N-(4-methoxyphenyl)-4-nitrobenzamide
CID 60619486
N-[2-(methylamino)ethyl]-2-(4-nitrophenyl)acetamide
CID 62657388
4-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide;hydrochloride
CID 119500583
N-(6-hydroxyhexyl)-2-iodo-5-nitrobenzamide
CID 103919166
N-[3-(ethylcarbamoylamino)phenyl]-2-iodo-4-nitrobenzamide
CID 60622962
N-[2-(carbamoylamino)ethyl]-2-chloro-4-nitrobenzamide
CID 78993882
5-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide
CID 55101050
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-iodo-4-nitrobenzamide
CID 60622884

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-[2-(methylamino)ethyl]-4-nitrobenzamide?
The IUPAC name of 2-iodo-N-[2-(methylamino)ethyl]-4-nitrobenzamide (CID 119504337) is 2-iodo-N-[2-(methylamino)ethyl]-4-nitrobenzamide.
What is the SMILES notation for 2-iodo-N-[2-(methylamino)ethyl]-4-nitrobenzamide?
The canonical SMILES for 2-iodo-N-[2-(methylamino)ethyl]-4-nitrobenzamide is CNCCNC(=O)c1ccc([N+](=O)[O-])cc1I.
What is the InChIKey of 2-iodo-N-[2-(methylamino)ethyl]-4-nitrobenzamide?
The InChIKey is IJGGJZOUFCUITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12IN3O3/c1-12-4-5-13-10(15)8-3-2-7(14(16)17)6-9(8)11/h2-3,6,12H,4-5H2,1H3,(H,13,15).
What are the key properties of 2-iodo-N-[2-(methylamino)ethyl]-4-nitrobenzamide?
2-iodo-N-[2-(methylamino)ethyl]-4-nitrobenzamide has a molecular weight of 349.13 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-[2-(methylamino)ethyl]-4-nitrobenzamide is sourced from PubChem (CID 119504337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).