2,6-dichloro-N-(1-cyano-2-ethylperoxyethyl)benzamide

C12H12Cl2N2O3 — CID 156702297

IUPAC2,6-dichloro-N-(1-cyano-2-ethylperoxyethyl)benzamide
SMILESCCOOCC(C#N)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C12H12Cl2N2O3/c1-2-18-19-7-8(6-15)16-12(17)11-9(13)4-3-5-10(11)14/h3-5,8H,2,7H2,1H3,(H,16,17)
InChIKeyIYNYJVJBGCDECQ-UHFFFAOYSA-N
MW303.15 g/mol
LogP2.58
Rot. Bonds6

About 2,6-dichloro-N-(1-cyano-2-ethylperoxyethyl)benzamide

2,6-dichloro-N-(1-cyano-2-ethylperoxyethyl)benzamide (PubChem CID 156702297) has the molecular formula C12H12Cl2N2O3 and a molecular weight of 303.15 g/mol. Its IUPAC name is 2,6-dichloro-N-(1-cyano-2-ethylperoxyethyl)benzamide.

Molecular Properties

Compound Name2,6-dichloro-N-(1-cyano-2-ethylperoxyethyl)benzamide
PubChem CID156702297
Molecular FormulaC12H12Cl2N2O3
Molecular Weight303.15 g/mol
Exact Mass302.02
IUPAC Name2,6-dichloro-N-(1-cyano-2-ethylperoxyethyl)benzamide
SMILESCCOOCC(C#N)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C12H12Cl2N2O3/c1-2-18-19-7-8(6-15)16-12(17)11-9(13)4-3-5-10(11)14/h3-5,8H,2,7H2,1H3,(H,16,17)
InChIKeyIYNYJVJBGCDECQ-UHFFFAOYSA-N
XLogP2.58
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.15
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4-dichloro-N-(1-cyano-2-ethylperoxyethyl)benzamide
CID 156702235
N-(1-cyano-2-ethylperoxyethyl)-2-fluorobenzamide
CID 156702304
2-chloro-N-(1-cyanopropyl)-6-fluorobenzamide
CID 61119070
ethyl 2-[(2,6-dichlorobenzoyl)amino]propanoate
CID 54960145
N-(1-cyanobutyl)-2,6-dimethoxybenzamide
CID 61120301
[4-[2-[(2,6-dichlorobenzoyl)amino]propyl]phenyl] cyanate
CID 143677108
2,6-dichloro-N-(2,2-diethoxyethyl)benzamide
CID 79547463
N-(1-cyano-2-methoxyethyl)benzamide
CID 70426540
methyl 2-[(2,6-dichlorobenzoyl)amino]pent-4-ynoate
CID 20610296
1-(2-chlorophenyl)-3-(1-cyanopropyl)urea
CID 61124405
3-chloro-N-(1-cyanobutyl)pyridine-4-carboxamide
CID 66462809
2,5-dichloro-N-(1-cyanopropyl)benzamide
CID 61119464

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-(1-cyano-2-ethylperoxyethyl)benzamide?
The IUPAC name of 2,6-dichloro-N-(1-cyano-2-ethylperoxyethyl)benzamide (CID 156702297) is 2,6-dichloro-N-(1-cyano-2-ethylperoxyethyl)benzamide.
What is the SMILES notation for 2,6-dichloro-N-(1-cyano-2-ethylperoxyethyl)benzamide?
The canonical SMILES for 2,6-dichloro-N-(1-cyano-2-ethylperoxyethyl)benzamide is CCOOCC(C#N)NC(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of 2,6-dichloro-N-(1-cyano-2-ethylperoxyethyl)benzamide?
The InChIKey is IYNYJVJBGCDECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2O3/c1-2-18-19-7-8(6-15)16-12(17)11-9(13)4-3-5-10(11)14/h3-5,8H,2,7H2,1H3,(H,16,17).
What are the key properties of 2,6-dichloro-N-(1-cyano-2-ethylperoxyethyl)benzamide?
2,6-dichloro-N-(1-cyano-2-ethylperoxyethyl)benzamide has a molecular weight of 303.15 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-(1-cyano-2-ethylperoxyethyl)benzamide is sourced from PubChem (CID 156702297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).