N-(2-cyanoethyl)-2-iodo-N-(2-methoxyethyl)-5-nitrobenzamide

C13H14IN3O4 — CID 63286091

IUPACN-(2-cyanoethyl)-2-iodo-N-(2-methoxyethyl)-5-nitrobenzamide
SMILESCOCCN(CCC#N)C(=O)c1cc([N+](=O)[O-])ccc1I
InChIInChI=1S/C13H14IN3O4/c1-21-8-7-16(6-2-5-15)13(18)11-9-10(17(19)20)3-4-12(11)14/h3-4,9H,2,6-8H2,1H3
InChIKeyUYVFUSCJHRJKGY-UHFFFAOYSA-N
MW403.18 g/mol
LogP2.20
Rot. Bonds7

About N-(2-cyanoethyl)-2-iodo-N-(2-methoxyethyl)-5-nitrobenzamide

N-(2-cyanoethyl)-2-iodo-N-(2-methoxyethyl)-5-nitrobenzamide (PubChem CID 63286091) has the molecular formula C13H14IN3O4 and a molecular weight of 403.18 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-iodo-N-(2-methoxyethyl)-5-nitrobenzamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-iodo-N-(2-methoxyethyl)-5-nitrobenzamide
PubChem CID63286091
Molecular FormulaC13H14IN3O4
Molecular Weight403.18 g/mol
Exact Mass403.00
IUPAC NameN-(2-cyanoethyl)-2-iodo-N-(2-methoxyethyl)-5-nitrobenzamide
SMILESCOCCN(CCC#N)C(=O)c1cc([N+](=O)[O-])ccc1I
InChIInChI=1S/C13H14IN3O4/c1-21-8-7-16(6-2-5-15)13(18)11-9-10(17(19)20)3-4-12(11)14/h3-4,9H,2,6-8H2,1H3
InChIKeyUYVFUSCJHRJKGY-UHFFFAOYSA-N
XLogP2.20
TPSA96.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.18
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

N-(2-cyanoethyl)-2-iodo-5-nitro-N-propan-2-ylbenzamide
CID 61040915
2-iodo-5-nitro-N,N-dipropylbenzamide
CID 43317576
N-butan-2-yl-2-iodo-N-(2-methoxyethyl)-5-nitrobenzamide
CID 60793265
3-chloro-N-(2-cyanoethyl)-N-(2-methoxyethyl)-5-nitrobenzamide
CID 78995910
N-(2-cyanoethyl)-2-hydroxy-N-(2-methoxyethyl)-3-nitrobenzamide
CID 103800309
N-(2-cyanoethyl)-N-ethyl-2-methyl-5-nitrobenzamide
CID 54992866
N-(2-cyanoethyl)-3-hydroxy-N-(2-methoxyethyl)-4-nitrobenzamide
CID 103725271
2-fluoro-N-(2-hydroxyethyl)-N-(2-methoxyethyl)-4-nitrobenzamide
CID 115772675
2-chloro-N-(2-cyanoethyl)-N-(2-methoxyethyl)-5-sulfanylbenzamide
CID 107029635
N,N-bis(2-cyanoethyl)-3-nitrobenzamide
CID 2205161
ethyl 2-[ethyl-(2-iodo-5-nitrobenzoyl)amino]acetate
CID 61073740
5-bromo-N-(2-cyanoethyl)-2-fluoro-N-(2-methoxyethyl)benzamide
CID 63237207

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-iodo-N-(2-methoxyethyl)-5-nitrobenzamide?
The IUPAC name of N-(2-cyanoethyl)-2-iodo-N-(2-methoxyethyl)-5-nitrobenzamide (CID 63286091) is N-(2-cyanoethyl)-2-iodo-N-(2-methoxyethyl)-5-nitrobenzamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-iodo-N-(2-methoxyethyl)-5-nitrobenzamide?
The canonical SMILES for N-(2-cyanoethyl)-2-iodo-N-(2-methoxyethyl)-5-nitrobenzamide is COCCN(CCC#N)C(=O)c1cc([N+](=O)[O-])ccc1I.
What is the InChIKey of N-(2-cyanoethyl)-2-iodo-N-(2-methoxyethyl)-5-nitrobenzamide?
The InChIKey is UYVFUSCJHRJKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14IN3O4/c1-21-8-7-16(6-2-5-15)13(18)11-9-10(17(19)20)3-4-12(11)14/h3-4,9H,2,6-8H2,1H3.
What are the key properties of N-(2-cyanoethyl)-2-iodo-N-(2-methoxyethyl)-5-nitrobenzamide?
N-(2-cyanoethyl)-2-iodo-N-(2-methoxyethyl)-5-nitrobenzamide has a molecular weight of 403.18 g/mol, XLogP of 2.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-iodo-N-(2-methoxyethyl)-5-nitrobenzamide is sourced from PubChem (CID 63286091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).