3,4-dichloro-N-(1-cyano-2-ethylperoxyethyl)benzamide

C12H12Cl2N2O3 — CID 156702235

IUPAC3,4-dichloro-N-(1-cyano-2-ethylperoxyethyl)benzamide
SMILESCCOOCC(C#N)NC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H12Cl2N2O3/c1-2-18-19-7-9(6-15)16-12(17)8-3-4-10(13)11(14)5-8/h3-5,9H,2,7H2,1H3,(H,16,17)
InChIKeyNXIADLBKMLTVDU-UHFFFAOYSA-N
MW303.15 g/mol
LogP2.58
Rot. Bonds6

About 3,4-dichloro-N-(1-cyano-2-ethylperoxyethyl)benzamide

3,4-dichloro-N-(1-cyano-2-ethylperoxyethyl)benzamide (PubChem CID 156702235) has the molecular formula C12H12Cl2N2O3 and a molecular weight of 303.15 g/mol. Its IUPAC name is 3,4-dichloro-N-(1-cyano-2-ethylperoxyethyl)benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-(1-cyano-2-ethylperoxyethyl)benzamide
PubChem CID156702235
Molecular FormulaC12H12Cl2N2O3
Molecular Weight303.15 g/mol
Exact Mass302.02
IUPAC Name3,4-dichloro-N-(1-cyano-2-ethylperoxyethyl)benzamide
SMILESCCOOCC(C#N)NC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H12Cl2N2O3/c1-2-18-19-7-9(6-15)16-12(17)8-3-4-10(13)11(14)5-8/h3-5,9H,2,7H2,1H3,(H,16,17)
InChIKeyNXIADLBKMLTVDU-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

2,6-dichloro-N-(1-cyano-2-ethylperoxyethyl)benzamide
CID 156702297
3,4-dichloro-N-[cyano(ethoxy)methyl]benzamide
CID 131860579
3,4-dichloro-N-(1-cyano-2-methylpropyl)benzamide
CID 63928748
N-(1-cyano-2-ethylperoxyethyl)-2-fluorobenzamide
CID 156702304
3,4-dichloro-N-[(2S)-pentan-2-yl]benzamide
CID 879609
3,4-dichloro-N-(2-methylpropoxy)benzamide
CID 115409805
2,5-dichloro-N-(1-cyanopropyl)benzamide
CID 61119464
3,4-dichloro-N-[3-[(3,4-dichlorobenzoyl)amino]pentyl]benzamide
CID 4842606
3,4-dichloro-N-[(2S)-4-hydroxybutan-2-yl]benzamide
CID 97019669
3,4-dichloro-N-[(2S)-4-methylpentan-2-yl]benzamide
CID 59897100
N-[(1S)-1-cyanopropyl]-1H-pyrazole-4-carboxamide
CID 130661028
N-(1-cyano-2-methoxyethyl)benzamide
CID 70426540

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-(1-cyano-2-ethylperoxyethyl)benzamide?
The IUPAC name of 3,4-dichloro-N-(1-cyano-2-ethylperoxyethyl)benzamide (CID 156702235) is 3,4-dichloro-N-(1-cyano-2-ethylperoxyethyl)benzamide.
What is the SMILES notation for 3,4-dichloro-N-(1-cyano-2-ethylperoxyethyl)benzamide?
The canonical SMILES for 3,4-dichloro-N-(1-cyano-2-ethylperoxyethyl)benzamide is CCOOCC(C#N)NC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-(1-cyano-2-ethylperoxyethyl)benzamide?
The InChIKey is NXIADLBKMLTVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2O3/c1-2-18-19-7-9(6-15)16-12(17)8-3-4-10(13)11(14)5-8/h3-5,9H,2,7H2,1H3,(H,16,17).
What are the key properties of 3,4-dichloro-N-(1-cyano-2-ethylperoxyethyl)benzamide?
3,4-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 3,4-dichloro-N-(1-cyano-2-ethylperoxyethyl)benzamide is sourced from PubChem (CID 156702235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).