2-chloro-N-(2-hydroxyethyl)-3,5-dinitrobenzamide;ethane

C11H14ClN3O6 — CID 143639792

IUPAC2-chloro-N-(2-hydroxyethyl)-3,5-dinitrobenzamide;ethane
SMILESCC.O=C(NCCO)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Cl
InChIInChI=1S/C9H8ClN3O6.C2H6/c10-8-6(9(15)11-1-2-14)3-5(12(16)17)4-7(8)13(18)19;1-2/h3-4,14H,1-2H2,(H,11,15);1-2H3
InChIKeyACVRWMHHQHLJHT-UHFFFAOYSA-N
MW319.70 g/mol
LogP1.90
Rot. Bonds5

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

2-chloro-N-(2-hydroxyethyl)-3,5-dinitrobenzamide;ethane (PubChem CID 143639792) has the molecular formula C11H14ClN3O6 and a molecular weight of 319.70 g/mol. Its IUPAC name is 2-chloro-N-(2-hydroxyethyl)-3,5-dinitrobenzamide;ethane.

Molecular Properties

Compound Name2-chloro-N-(2-hydroxyethyl)-3,5-dinitrobenzamide;ethane
PubChem CID143639792
Molecular FormulaC11H14ClN3O6
Molecular Weight319.70 g/mol
Exact Mass319.06
IUPAC Name2-chloro-N-(2-hydroxyethyl)-3,5-dinitrobenzamide;ethane
SMILESCC.O=C(NCCO)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Cl
InChIInChI=1S/C9H8ClN3O6.C2H6/c10-8-6(9(15)11-1-2-14)3-5(12(16)17)4-7(8)13(18)19;1-2/h3-4,14H,1-2H2,(H,11,15);1-2H3
InChIKeyACVRWMHHQHLJHT-UHFFFAOYSA-N
XLogP1.90
TPSA135.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.70
LogP ≤ 51.90
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'}

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Related Compounds

2-chloro-N-(4-hydroxybutyl)-3,5-dinitrobenzamide
CID 86048453
CID 89292199
CID 89292199
2-chloro-N-[2-(4-methoxyphenyl)ethyl]-3,5-dinitrobenzamide
CID 4633764
2-chloro-N-(2-hydroxyethyl)-5-nitrobenzamide
CID 2213152
4-chloro-N-(2-hydroxyethyl)-3,5-dinitrobenzamide
CID 10517565
2-chloro-3,5-dinitro-N-pentan-3-ylbenzamide
CID 3278341
2-chloro-N-(3-chloro-4-methylphenyl)-3,5-dinitrobenzamide
CID 4633443
N-(3-aminopropyl)-2,3-dichloro-5-nitrobenzamide
CID 107188563
2-chloro-N-(4,6-dimethylpyrimidin-2-yl)-3,5-dinitrobenzamide
CID 3276114
propan-2-yl 2-chloro-3,5-dinitrobenzoate
CID 15728260
2,3-dichloro-N-[3-(ethylamino)-3-oxopropyl]-5-nitrobenzamide
CID 107189376
2,3-dichloro-N-(4-hydroxy-2,2-dimethylbutyl)-5-nitrobenzamide
CID 106140061

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-hydroxyethyl)-3,5-dinitrobenzamide;ethane?
The IUPAC name of 2-chloro-N-(2-hydroxyethyl)-3,5-dinitrobenzamide;ethane (CID 143639792) is 2-chloro-N-(2-hydroxyethyl)-3,5-dinitrobenzamide;ethane.
What is the SMILES notation for 2-chloro-N-(2-hydroxyethyl)-3,5-dinitrobenzamide;ethane?
The canonical SMILES for 2-chloro-N-(2-hydroxyethyl)-3,5-dinitrobenzamide;ethane is CC.O=C(NCCO)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Cl.
What is the InChIKey of 2-chloro-N-(2-hydroxyethyl)-3,5-dinitrobenzamide;ethane?
The InChIKey is ACVRWMHHQHLJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3O6.C2H6/c10-8-6(9(15)11-1-2-14)3-5(12(16)17)4-7(8)13(18)19;1-2/h3-4,14H,1-2H2,(H,11,15);1-2H3.
What are the key properties of 2-chloro-N-(2-hydroxyethyl)-3,5-dinitrobenzamide;ethane?
2-chloro-N-(2-hydroxyethyl)-3,5-dinitrobenzamide;ethane has a molecular weight of 319.70 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-hydroxyethyl)-3,5-dinitrobenzamide;ethane is sourced from PubChem (CID 143639792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).