4-chloro-N-(2-hydroxyethyl)-3,5-dinitrobenzamide

C9H8ClN3O6 — CID 10517565

IUPAC4-chloro-N-(2-hydroxyethyl)-3,5-dinitrobenzamide
SMILESO=C(NCCO)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C9H8ClN3O6/c10-8-6(12(16)17)3-5(4-7(8)13(18)19)9(15)11-1-2-14/h3-4,14H,1-2H2,(H,11,15)
InChIKeyLPOLUDQLDXNLAQ-UHFFFAOYSA-N
MW289.63 g/mol
LogP0.88
Rot. Bonds5

About 4-chloro-N-(2-hydroxyethyl)-3,5-dinitrobenzamide

4-chloro-N-(2-hydroxyethyl)-3,5-dinitrobenzamide (PubChem CID 10517565) has the molecular formula C9H8ClN3O6 and a molecular weight of 289.63 g/mol. Its IUPAC name is 4-chloro-N-(2-hydroxyethyl)-3,5-dinitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-(2-hydroxyethyl)-3,5-dinitrobenzamide
PubChem CID10517565
Molecular FormulaC9H8ClN3O6
Molecular Weight289.63 g/mol
Exact Mass289.01
IUPAC Name4-chloro-N-(2-hydroxyethyl)-3,5-dinitrobenzamide
SMILESO=C(NCCO)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C9H8ClN3O6/c10-8-6(12(16)17)3-5(4-7(8)13(18)19)9(15)11-1-2-14/h3-4,14H,1-2H2,(H,11,15)
InChIKeyLPOLUDQLDXNLAQ-UHFFFAOYSA-N
XLogP0.88
TPSA135.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.63
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-chloro-N-(2-hydroxyethyl)-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

Related Compounds

4-chloro-N-[3-(diethylamino)propyl]-3,5-dinitrobenzamide
CID 4634092
4-chloro-N-hydroxy-3,5-dinitrobenzamide
CID 71370589
2-chloro-N-(2-hydroxyethyl)-3,5-dinitrobenzamide;ethane
CID 143639792
3,4-dichloro-5-nitro-N-pent-4-ynylbenzamide
CID 103714368
4-chloro-N-(5-hydroxypentyl)-3-nitrobenzamide
CID 107317151
4-tert-butyl-N-(2-hydroxyethyl)-3-nitrobenzamide
CID 78838149
3,4-dichloro-N-(4-methylpentyl)-5-nitrobenzamide
CID 60740943
N-(2-amino-2-oxoethyl)-3,4-dichloro-5-nitrobenzamide
CID 43216293
3,4-dichloro-N-(5-methylhexyl)-5-nitrobenzamide
CID 115325232
4-chloro-3,5-dinitro-N-propan-2-ylbenzamide
CID 4628263
4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide
CID 4981185
4-chloro-3,5-dinitrobenzoyl chloride
CID 23451564

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-hydroxyethyl)-3,5-dinitrobenzamide?
The IUPAC name of 4-chloro-N-(2-hydroxyethyl)-3,5-dinitrobenzamide (CID 10517565) is 4-chloro-N-(2-hydroxyethyl)-3,5-dinitrobenzamide.
What is the SMILES notation for 4-chloro-N-(2-hydroxyethyl)-3,5-dinitrobenzamide?
The canonical SMILES for 4-chloro-N-(2-hydroxyethyl)-3,5-dinitrobenzamide is O=C(NCCO)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-(2-hydroxyethyl)-3,5-dinitrobenzamide?
The InChIKey is LPOLUDQLDXNLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3O6/c10-8-6(12(16)17)3-5(4-7(8)13(18)19)9(15)11-1-2-14/h3-4,14H,1-2H2,(H,11,15).
What are the key properties of 4-chloro-N-(2-hydroxyethyl)-3,5-dinitrobenzamide?
4-chloro-N-(2-hydroxyethyl)-3,5-dinitrobenzamide has a molecular weight of 289.63 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-hydroxyethyl)-3,5-dinitrobenzamide is sourced from PubChem (CID 10517565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).