2,5-dichloro-N-[1-[4-(methylperoxymethyl)phenyl]ethyl]-3-nitrobenzamide

C17H16Cl2N2O5 — CID 88867201

IUPAC2,5-dichloro-N-[1-[4-(methylperoxymethyl)phenyl]ethyl]-3-nitrobenzamide
SMILESCOOCc1ccc(C(C)NC(=O)c2cc(Cl)cc([N+](=O)[O-])c2Cl)cc1
InChIInChI=1S/C17H16Cl2N2O5/c1-10(12-5-3-11(4-6-12)9-26-25-2)20-17(22)14-7-13(18)8-15(16(14)19)21(23)24/h3-8,10H,9H2,1-2H3,(H,20,22)
InChIKeyABXHJNKHNDIYSP-UHFFFAOYSA-N
MW399.23 g/mol
LogP4.47
Rot. Bonds7

About 2,5-dichloro-N-[1-[4-(methylperoxymethyl)phenyl]ethyl]-3-nitrobenzamide

2,5-dichloro-N-[1-[4-(methylperoxymethyl)phenyl]ethyl]-3-nitrobenzamide (PubChem CID 88867201) has the molecular formula C17H16Cl2N2O5 and a molecular weight of 399.23 g/mol. Its IUPAC name is 2,5-dichloro-N-[1-[4-(methylperoxymethyl)phenyl]ethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name2,5-dichloro-N-[1-[4-(methylperoxymethyl)phenyl]ethyl]-3-nitrobenzamide
PubChem CID88867201
Molecular FormulaC17H16Cl2N2O5
Molecular Weight399.23 g/mol
Exact Mass398.04
IUPAC Name2,5-dichloro-N-[1-[4-(methylperoxymethyl)phenyl]ethyl]-3-nitrobenzamide
SMILESCOOCc1ccc(C(C)NC(=O)c2cc(Cl)cc([N+](=O)[O-])c2Cl)cc1
InChIInChI=1S/C17H16Cl2N2O5/c1-10(12-5-3-11(4-6-12)9-26-25-2)20-17(22)14-7-13(18)8-15(16(14)19)21(23)24/h3-8,10H,9H2,1-2H3,(H,20,22)
InChIKeyABXHJNKHNDIYSP-UHFFFAOYSA-N
XLogP4.47
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.23
LogP ≤ 54.47
H-Bond Donors ≤ 51
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'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-1-(4-chlorophenyl)ethyl]-2-nitrobenzamide
CID 800221
N-[(1S)-1-(4-chlorophenyl)ethyl]-4-(methoxymethyl)benzamide
CID 8623654
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 55314955
4-chloro-N-[1-(4-ethylphenyl)ethyl]-3-nitrobenzamide
CID 17326814
4-chloro-2-nitro-N-propan-2-ylbenzamide
CID 789174
1-(2,5-dichloro-3-nitrophenyl)-3-methylbutan-1-one
CID 10061973
5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide
CID 46585062
1-chloro-4-(methylperoxymethyl)-2-nitrobenzene
CID 89234318
1-(2,5-dichloro-3-nitrophenyl)ethanone
CID 10036984
N-[(1R)-1-(4-bromophenyl)ethyl]-2-chloro-4-nitrobenzamide
CID 8752391
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-methyl-3-nitrobenzamide
CID 94843369
3,4-dichloro-5-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 106211219

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[1-[4-(methylperoxymethyl)phenyl]ethyl]-3-nitrobenzamide?
The IUPAC name of 2,5-dichloro-N-[1-[4-(methylperoxymethyl)phenyl]ethyl]-3-nitrobenzamide (CID 88867201) is 2,5-dichloro-N-[1-[4-(methylperoxymethyl)phenyl]ethyl]-3-nitrobenzamide.
What is the SMILES notation for 2,5-dichloro-N-[1-[4-(methylperoxymethyl)phenyl]ethyl]-3-nitrobenzamide?
The canonical SMILES for 2,5-dichloro-N-[1-[4-(methylperoxymethyl)phenyl]ethyl]-3-nitrobenzamide is COOCc1ccc(C(C)NC(=O)c2cc(Cl)cc([N+](=O)[O-])c2Cl)cc1.
What is the InChIKey of 2,5-dichloro-N-[1-[4-(methylperoxymethyl)phenyl]ethyl]-3-nitrobenzamide?
The InChIKey is ABXHJNKHNDIYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O5/c1-10(12-5-3-11(4-6-12)9-26-25-2)20-17(22)14-7-13(18)8-15(16(14)19)21(23)24/h3-8,10H,9H2,1-2H3,(H,20,22).
What are the key properties of 2,5-dichloro-N-[1-[4-(methylperoxymethyl)phenyl]ethyl]-3-nitrobenzamide?
2,5-dichloro-N-[1-[4-(methylperoxymethyl)phenyl]ethyl]-3-nitrobenzamide has a molecular weight of 399.23 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[1-[4-(methylperoxymethyl)phenyl]ethyl]-3-nitrobenzamide is sourced from PubChem (CID 88867201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).