N,N-diethyl-3,5-dinitrobenzamide

C11H13N3O5 — CID 3681163

IUPACN,N-diethyl-3,5-dinitrobenzamide
SMILESCCN(CC)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C11H13N3O5/c1-3-12(4-2)11(15)8-5-9(13(16)17)7-10(6-8)14(18)19/h5-7H,3-4H2,1-2H3
InChIKeyBQWBSYSXEQYXJI-UHFFFAOYSA-N
MW267.24 g/mol
LogP1.99
Rot. Bonds5

About N,N-diethyl-3,5-dinitrobenzamide

N,N-diethyl-3,5-dinitrobenzamide (PubChem CID 3681163) has the molecular formula C11H13N3O5 and a molecular weight of 267.24 g/mol. Its IUPAC name is N,N-diethyl-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN,N-diethyl-3,5-dinitrobenzamide
PubChem CID3681163
Molecular FormulaC11H13N3O5
Molecular Weight267.24 g/mol
Exact Mass267.09
IUPAC NameN,N-diethyl-3,5-dinitrobenzamide
SMILESCCN(CC)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C11H13N3O5/c1-3-12(4-2)11(15)8-5-9(13(16)17)7-10(6-8)14(18)19/h5-7H,3-4H2,1-2H3
InChIKeyBQWBSYSXEQYXJI-UHFFFAOYSA-N
XLogP1.99
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N,N-diethyl-3,5-dinitrobenzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3,5-dinitrobenzamide?
The IUPAC name of N,N-diethyl-3,5-dinitrobenzamide (CID 3681163) is N,N-diethyl-3,5-dinitrobenzamide.
What is the SMILES notation for N,N-diethyl-3,5-dinitrobenzamide?
The canonical SMILES for N,N-diethyl-3,5-dinitrobenzamide is CCN(CC)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N,N-diethyl-3,5-dinitrobenzamide?
The InChIKey is BQWBSYSXEQYXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O5/c1-3-12(4-2)11(15)8-5-9(13(16)17)7-10(6-8)14(18)19/h5-7H,3-4H2,1-2H3.
What are the key properties of N,N-diethyl-3,5-dinitrobenzamide?
N,N-diethyl-3,5-dinitrobenzamide has a molecular weight of 267.24 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3,5-dinitrobenzamide is sourced from PubChem (CID 3681163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).