4-acetyl-1-(2-ethylphenyl)piperazine-2,6-dione;ethane;2-ethylaniline;1-ethyl-2-nitrobenzene;1-fluoro-2-nitrobenzene;molecular iodine

C46H70FI2N5O7 — CID 159339744

IUPAC4-acetyl-1-(2-ethylphenyl)piperazine-2,6-dione;ethane;2-ethylaniline;1-ethyl-2-nitrobenzene;1-fluoro-2-nitrobenzene;molecular iodine
SMILESCC.CC.CC.CC.CC.CCc1ccccc1N.CCc1ccccc1N1C(=O)CN(C(C)=O)CC1=O.CCc1ccccc1[N+](=O)[O-].II.O=[N+]([O-])c1ccccc1F
InChIInChI=1S/C14H16N2O3.C8H9NO2.C8H11N.C6H4FNO2.5C2H6.I2/c1-3-11-6-4-5-7-12(11)16-13(18)8-15(10(2)17)9-14(16)19;1-2-7-5-3-4-6-8(7)9(10)11;1-2-7-5-3-4-6-8(7)9;7-5-3-1-2-4-6(5)8(9)10;6*1-2/h4-7H,3,8-9H2,1-2H3;3-6H,2H2,1H3;3-6H,2,9H2,1H3;1-4H;5*1-2H3;
InChIKeyLFZJUVLBDBCPPZ-UHFFFAOYSA-N
MW1077.90 g/mol
LogP13.60
Rot. Bonds6

About 4-acetyl-1-(2-ethylphenyl)piperazine-2,6-dione;ethane;2-ethylaniline;1-ethyl-2-nitrobenzene;1-fluoro-2-nitrobenzene;molecular iodine

4-acetyl-1-(2-ethylphenyl)piperazine-2,6-dione;ethane;2-ethylaniline;1-ethyl-2-nitrobenzene;1-fluoro-2-nitrobenzene;molecular iodine (PubChem CID 159339744) has the molecular formula C46H70FI2N5O7 and a molecular weight of 1077.90 g/mol. Its IUPAC name is 4-acetyl-1-(2-ethylphenyl)piperazine-2,6-dione;ethane;2-ethylaniline;1-ethyl-2-nitrobenzene;1-fluoro-2-nitrobenzene;molecular iodine.

Molecular Properties

Compound Name4-acetyl-1-(2-ethylphenyl)piperazine-2,6-dione;ethane;2-ethylaniline;1-ethyl-2-nitrobenzene;1-fluoro-2-nitrobenzene;molecular iodine
PubChem CID159339744
Molecular FormulaC46H70FI2N5O7
Molecular Weight1077.90 g/mol
Exact Mass1077.33
IUPAC Name4-acetyl-1-(2-ethylphenyl)piperazine-2,6-dione;ethane;2-ethylaniline;1-ethyl-2-nitrobenzene;1-fluoro-2-nitrobenzene;molecular iodine
SMILESCC.CC.CC.CC.CC.CCc1ccccc1N.CCc1ccccc1N1C(=O)CN(C(C)=O)CC1=O.CCc1ccccc1[N+](=O)[O-].II.O=[N+]([O-])c1ccccc1F
InChIInChI=1S/C14H16N2O3.C8H9NO2.C8H11N.C6H4FNO2.5C2H6.I2/c1-3-11-6-4-5-7-12(11)16-13(18)8-15(10(2)17)9-14(16)19;1-2-7-5-3-4-6-8(7)9(10)11;1-2-7-5-3-4-6-8(7)9;7-5-3-1-2-4-6(5)8(9)10;6*1-2/h4-7H,3,8-9H2,1-2H3;3-6H,2H2,1H3;3-6H,2,9H2,1H3;1-4H;5*1-2H3;
InChIKeyLFZJUVLBDBCPPZ-UHFFFAOYSA-N
XLogP13.60
TPSA169.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001077.90
LogP ≤ 513.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-(2-ethylphenyl)piperazine-2,6-dione;ethane;2-ethylaniline;1-ethyl-2-nitrobenzene;1-fluoro-2-nitrobenzene;molecular iodine?
The IUPAC name of 4-acetyl-1-(2-ethylphenyl)piperazine-2,6-dione;ethane;2-ethylaniline;1-ethyl-2-nitrobenzene;1-fluoro-2-nitrobenzene;molecular iodine (CID 159339744) is 4-acetyl-1-(2-ethylphenyl)piperazine-2,6-dione;ethane;2-ethylaniline;1-ethyl-2-nitrobenzene;1-fluoro-2-nitrobenzene;molecular iodine.
What is the SMILES notation for 4-acetyl-1-(2-ethylphenyl)piperazine-2,6-dione;ethane;2-ethylaniline;1-ethyl-2-nitrobenzene;1-fluoro-2-nitrobenzene;molecular iodine?
The canonical SMILES for 4-acetyl-1-(2-ethylphenyl)piperazine-2,6-dione;ethane;2-ethylaniline;1-ethyl-2-nitrobenzene;1-fluoro-2-nitrobenzene;molecular iodine is CC.CC.CC.CC.CC.CCc1ccccc1N.CCc1ccccc1N1C(=O)CN(C(C)=O)CC1=O.CCc1ccccc1[N+](=O)[O-].II.O=[N+]([O-])c1ccccc1F.
What is the InChIKey of 4-acetyl-1-(2-ethylphenyl)piperazine-2,6-dione;ethane;2-ethylaniline;1-ethyl-2-nitrobenzene;1-fluoro-2-nitrobenzene;molecular iodine?
The InChIKey is LFZJUVLBDBCPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3.C8H9NO2.C8H11N.C6H4FNO2.5C2H6.I2/c1-3-11-6-4-5-7-12(11)16-13(18)8-15(10(2)17)9-14(16)19;1-2-7-5-3-4-6-8(7)9(10)11;1-2-7-5-3-4-6-8(7)9;7-5-3-1-2-4-6(5)8(9)10;6*1-2/h4-7H,3,8-9H2,1-2H3;3-6H,2H2,1H3;3-6H,2,9H2,1H3;1-4H;5*1-2H3;.
What are the key properties of 4-acetyl-1-(2-ethylphenyl)piperazine-2,6-dione;ethane;2-ethylaniline;1-ethyl-2-nitrobenzene;1-fluoro-2-nitrobenzene;molecular iodine?
4-acetyl-1-(2-ethylphenyl)piperazine-2,6-dione;ethane;2-ethylaniline;1-ethyl-2-nitrobenzene;1-fluoro-2-nitrobenzene;molecular iodine has a molecular weight of 1077.90 g/mol, XLogP of 13.60, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-(2-ethylphenyl)piperazine-2,6-dione;ethane;2-ethylaniline;1-ethyl-2-nitrobenzene;1-fluoro-2-nitrobenzene;molecular iodine is sourced from PubChem (CID 159339744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).