N-(2-cyanoethyl)-4-nitrobenzamide

C10H9N3O3 — CID 517993

IUPACN-(2-cyanoethyl)-4-nitrobenzamide
SMILESN#CCCNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H9N3O3/c11-6-1-7-12-10(14)8-2-4-9(5-3-8)13(15)16/h2-5H,1,7H2,(H,12,14)
InChIKeyIWRJJZIUBZXAMG-UHFFFAOYSA-N
MW219.20 g/mol
LogP1.24
Rot. Bonds4

About N-(2-cyanoethyl)-4-nitrobenzamide

N-(2-cyanoethyl)-4-nitrobenzamide (PubChem CID 517993) has the molecular formula C10H9N3O3 and a molecular weight of 219.20 g/mol. Its IUPAC name is N-(2-cyanoethyl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-4-nitrobenzamide
PubChem CID517993
Molecular FormulaC10H9N3O3
Molecular Weight219.20 g/mol
Exact Mass219.06
IUPAC NameN-(2-cyanoethyl)-4-nitrobenzamide
SMILESN#CCCNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H9N3O3/c11-6-1-7-12-10(14)8-2-4-9(5-3-8)13(15)16/h2-5H,1,7H2,(H,12,14)
InChIKeyIWRJJZIUBZXAMG-UHFFFAOYSA-N
XLogP1.24
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 51.24
H-Bond Donors ≤ 51
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'}

Analyze N-(2-cyanoethyl)-4-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-cyanoethyl)-3-(4-nitrophenyl)benzamide
CID 11822549
4-bromo-N-(2-cyanoethyl)-3-nitrobenzamide
CID 60659323
4-nitro-N-(3-silylpropyl)benzamide
CID 123594916
CID 23358530
CID 23358530
N-(3-chloropropyl)-4-nitrobenzamide
CID 3421653
N-[2-[cyanomethyl(ethyl)amino]ethyl]-4-nitrobenzamide
CID 88687711
sodium 4-[(4-nitrobenzoyl)amino]butanoate
CID 133269640
4-nitro-N-[2-(propanoylamino)ethyl]benzamide
CID 4153316
N-(2-ethylsulfonylethyl)-4-nitrobenzamide
CID 51108652
2-hydroxy-N-[2-[(4-nitrobenzoyl)amino]ethyl]benzamide
CID 60572009
N-[2-(methanesulfonamido)ethyl]-4-nitrobenzamide
CID 40718557
2-[3-[(4-nitrobenzoyl)amino]propanoylamino]acetic acid
CID 119171145

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-4-nitrobenzamide?
The IUPAC name of N-(2-cyanoethyl)-4-nitrobenzamide (CID 517993) is N-(2-cyanoethyl)-4-nitrobenzamide.
What is the SMILES notation for N-(2-cyanoethyl)-4-nitrobenzamide?
The canonical SMILES for N-(2-cyanoethyl)-4-nitrobenzamide is N#CCCNC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(2-cyanoethyl)-4-nitrobenzamide?
The InChIKey is IWRJJZIUBZXAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O3/c11-6-1-7-12-10(14)8-2-4-9(5-3-8)13(15)16/h2-5H,1,7H2,(H,12,14).
What are the key properties of N-(2-cyanoethyl)-4-nitrobenzamide?
N-(2-cyanoethyl)-4-nitrobenzamide has a molecular weight of 219.20 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-4-nitrobenzamide is sourced from PubChem (CID 517993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).