N-(2-cyanopropyl)-N-ethyl-3-hydrazinyl-4-nitrobenzamide

C13H17N5O3 — CID 62680537

IUPACN-(2-cyanopropyl)-N-ethyl-3-hydrazinyl-4-nitrobenzamide
SMILESCCN(CC(C)C#N)C(=O)c1ccc([N+](=O)[O-])c(NN)c1
InChIInChI=1S/C13H17N5O3/c1-3-17(8-9(2)7-14)13(19)10-4-5-12(18(20)21)11(6-10)16-15/h4-6,9,16H,3,8,15H2,1-2H3
InChIKeySKEMWKMCVVHJDM-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.50
Rot. Bonds6

About N-(2-cyanopropyl)-N-ethyl-3-hydrazinyl-4-nitrobenzamide

N-(2-cyanopropyl)-N-ethyl-3-hydrazinyl-4-nitrobenzamide (PubChem CID 62680537) has the molecular formula C13H17N5O3 and a molecular weight of 291.31 g/mol. Its IUPAC name is N-(2-cyanopropyl)-N-ethyl-3-hydrazinyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-(2-cyanopropyl)-N-ethyl-3-hydrazinyl-4-nitrobenzamide
PubChem CID62680537
Molecular FormulaC13H17N5O3
Molecular Weight291.31 g/mol
Exact Mass291.13
IUPAC NameN-(2-cyanopropyl)-N-ethyl-3-hydrazinyl-4-nitrobenzamide
SMILESCCN(CC(C)C#N)C(=O)c1ccc([N+](=O)[O-])c(NN)c1
InChIInChI=1S/C13H17N5O3/c1-3-17(8-9(2)7-14)13(19)10-4-5-12(18(20)21)11(6-10)16-15/h4-6,9,16H,3,8,15H2,1-2H3
InChIKeySKEMWKMCVVHJDM-UHFFFAOYSA-N
XLogP1.50
TPSA125.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(2-cyanopropyl)-N-ethyl-3-hydrazinyl-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-cyanopropyl)-N-ethyl-4-fluoro-3-nitrobenzamide
CID 61051908
N-ethyl-3-hydrazinyl-N-(2-hydroxy-2-methylpropyl)-4-nitrobenzamide
CID 79378491
N-(2-cyanopropyl)-N-ethyl-4-hydrazinylbenzamide
CID 62248085
3-hydrazinyl-N-methyl-N-(2-methylpropyl)-4-nitrobenzamide
CID 62680724
4-amino-3-chloro-N-(2-cyanopropyl)-N-ethyl-5-nitrobenzamide
CID 62186654
4-amino-N-(2-cyanopropyl)-N-ethyl-3-methylbenzamide
CID 54906117
3-amino-4-chloro-N-(2-cyanopropyl)-N-ethylbenzamide
CID 54906116
N-(2-cyanopropyl)-N-ethyl-3,4-dihydroxybenzamide
CID 113358258
N-(2-cyanopropyl)-N-ethyl-3-methyl-4-(methylamino)benzamide
CID 63213768
N-[2-(diethylamino)ethyl]-3-hydrazinyl-4-nitrobenzamide
CID 62682518
N-ethyl-4-hydrazinyl-N-(2-hydroxyethyl)-3-nitrobenzamide
CID 62236416
3-amino-N-ethyl-N-(2-ethylbutyl)-4-nitrobenzamide
CID 62681590

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanopropyl)-N-ethyl-3-hydrazinyl-4-nitrobenzamide?
The IUPAC name of N-(2-cyanopropyl)-N-ethyl-3-hydrazinyl-4-nitrobenzamide (CID 62680537) is N-(2-cyanopropyl)-N-ethyl-3-hydrazinyl-4-nitrobenzamide.
What is the SMILES notation for N-(2-cyanopropyl)-N-ethyl-3-hydrazinyl-4-nitrobenzamide?
The canonical SMILES for N-(2-cyanopropyl)-N-ethyl-3-hydrazinyl-4-nitrobenzamide is CCN(CC(C)C#N)C(=O)c1ccc([N+](=O)[O-])c(NN)c1.
What is the InChIKey of N-(2-cyanopropyl)-N-ethyl-3-hydrazinyl-4-nitrobenzamide?
The InChIKey is SKEMWKMCVVHJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3/c1-3-17(8-9(2)7-14)13(19)10-4-5-12(18(20)21)11(6-10)16-15/h4-6,9,16H,3,8,15H2,1-2H3.
What are the key properties of N-(2-cyanopropyl)-N-ethyl-3-hydrazinyl-4-nitrobenzamide?
N-(2-cyanopropyl)-N-ethyl-3-hydrazinyl-4-nitrobenzamide has a molecular weight of 291.31 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanopropyl)-N-ethyl-3-hydrazinyl-4-nitrobenzamide is sourced from PubChem (CID 62680537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).