1-(4-amino-2,5-dimethylphenyl)piperidin-2-one;1-bromo-2,5-dimethyl-4-nitrobenzene;1-(2,5-dimethyl-4-nitrophenyl)piperidin-2-one;molecular hydrogen;piperidin-2-one

C39H53BrN6O7 — CID 158838925

IUPAC1-(4-amino-2,5-dimethylphenyl)piperidin-2-one;1-bromo-2,5-dimethyl-4-nitrobenzene;1-(2,5-dimethyl-4-nitrophenyl)piperidin-2-one;molecular hydrogen;piperidin-2-one
SMILESCc1cc(N2CCCCC2=O)c(C)cc1N.Cc1cc([N+](=O)[O-])c(C)cc1Br.Cc1cc([N+](=O)[O-])c(C)cc1N1CCCCC1=O.O=C1CCCCN1.[H][H]
InChIInChI=1S/C13H16N2O3.C13H18N2O.C8H8BrNO2.C5H9NO.H2/c1-9-8-12(15(17)18)10(2)7-11(9)14-6-4-3-5-13(14)16;1-9-8-12(10(2)7-11(9)14)15-6-4-3-5-13(15)16;1-5-4-8(10(11)12)6(2)3-7(5)9;7-5-3-1-2-4-6-5;/h7-8H,3-6H2,1-2H3;7-8H,3-6,14H2,1-2H3;3-4H,1-2H3;1-4H2,(H,6,7);1H
InChIKeyIXZIULAHXQXQTM-UHFFFAOYSA-N
MW797.79 g/mol
LogP8.64
Rot. Bonds4

About 1-(4-amino-2,5-dimethylphenyl)piperidin-2-one;1-bromo-2,5-dimethyl-4-nitrobenzene;1-(2,5-dimethyl-4-nitrophenyl)piperidin-2-one;molecular hydrogen;piperidin-2-one

1-(4-amino-2,5-dimethylphenyl)piperidin-2-one;1-bromo-2,5-dimethyl-4-nitrobenzene;1-(2,5-dimethyl-4-nitrophenyl)piperidin-2-one;molecular hydrogen;piperidin-2-one (PubChem CID 158838925) has the molecular formula C39H53BrN6O7 and a molecular weight of 797.79 g/mol. Its IUPAC name is 1-(4-amino-2,5-dimethylphenyl)piperidin-2-one;1-bromo-2,5-dimethyl-4-nitrobenzene;1-(2,5-dimethyl-4-nitrophenyl)piperidin-2-one;molecular hydrogen;piperidin-2-one.

Molecular Properties

Compound Name1-(4-amino-2,5-dimethylphenyl)piperidin-2-one;1-bromo-2,5-dimethyl-4-nitrobenzene;1-(2,5-dimethyl-4-nitrophenyl)piperidin-2-one;molecular hydrogen;piperidin-2-one
PubChem CID158838925
Molecular FormulaC39H53BrN6O7
Molecular Weight797.79 g/mol
Exact Mass796.32
IUPAC Name1-(4-amino-2,5-dimethylphenyl)piperidin-2-one;1-bromo-2,5-dimethyl-4-nitrobenzene;1-(2,5-dimethyl-4-nitrophenyl)piperidin-2-one;molecular hydrogen;piperidin-2-one
SMILESCc1cc(N2CCCCC2=O)c(C)cc1N.Cc1cc([N+](=O)[O-])c(C)cc1Br.Cc1cc([N+](=O)[O-])c(C)cc1N1CCCCC1=O.O=C1CCCCN1.[H][H]
InChIInChI=1S/C13H16N2O3.C13H18N2O.C8H8BrNO2.C5H9NO.H2/c1-9-8-12(15(17)18)10(2)7-11(9)14-6-4-3-5-13(14)16;1-9-8-12(10(2)7-11(9)14)15-6-4-3-5-13(15)16;1-5-4-8(10(11)12)6(2)3-7(5)9;7-5-3-1-2-4-6-5;/h7-8H,3-6H2,1-2H3;7-8H,3-6,14H2,1-2H3;3-4H,1-2H3;1-4H2,(H,6,7);1H
InChIKeyIXZIULAHXQXQTM-UHFFFAOYSA-N
XLogP8.64
TPSA182.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.79
LogP ≤ 58.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dimethyl-5-nitrophenyl)pyrrolidin-2-one
CID 164903667
1-(5-amino-2-bromo-4-methylphenyl)pyrrolidin-2-one
CID 104815334
1-(5-bromo-4-fluoro-2-methylphenyl)piperidin-2-one
CID 107592762
1-(5-bromo-4-methyl-2-nitrophenyl)pyrrolidine
CID 139034981
1-(4-amino-2,5-dimethylphenyl)azepane-2,7-dione
CID 103145261
1-(2,5-dimethyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 103144824
3-amino-1-(2-bromo-4-methyl-5-nitrophenyl)pyrrolidin-2-one
CID 113456305
4-(aminomethyl)-1-(2,5-dimethyl-4-nitrophenyl)pyrrolidin-2-one
CID 168659978
1-(4-amino-2-methylphenyl)piperidin-2-one;ethane
CID 142825432
1-(2-bromo-5-methylphenyl)piperidin-2-one
CID 82757768
4-methyl-3-nitro-N-[2-(2-oxopyrrolidin-1-yl)phenyl]benzenesulfonamide
CID 25358999
dicesium;1-(2-chloro-4-methylphenyl)pyrrolidin-2-one;1-(2-chloro-4-nitrophenyl)pyrrolidin-2-one;1,2-dichloro-4-nitrobenzene;hydride;methane;molecular hydrogen;oxido formate;pyrrolidin-2-one
CID 159233138

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-2,5-dimethylphenyl)piperidin-2-one;1-bromo-2,5-dimethyl-4-nitrobenzene;1-(2,5-dimethyl-4-nitrophenyl)piperidin-2-one;molecular hydrogen;piperidin-2-one?
The IUPAC name of 1-(4-amino-2,5-dimethylphenyl)piperidin-2-one;1-bromo-2,5-dimethyl-4-nitrobenzene;1-(2,5-dimethyl-4-nitrophenyl)piperidin-2-one;molecular hydrogen;piperidin-2-one (CID 158838925) is 1-(4-amino-2,5-dimethylphenyl)piperidin-2-one;1-bromo-2,5-dimethyl-4-nitrobenzene;1-(2,5-dimethyl-4-nitrophenyl)piperidin-2-one;molecular hydrogen;piperidin-2-one.
What is the SMILES notation for 1-(4-amino-2,5-dimethylphenyl)piperidin-2-one;1-bromo-2,5-dimethyl-4-nitrobenzene;1-(2,5-dimethyl-4-nitrophenyl)piperidin-2-one;molecular hydrogen;piperidin-2-one?
The canonical SMILES for 1-(4-amino-2,5-dimethylphenyl)piperidin-2-one;1-bromo-2,5-dimethyl-4-nitrobenzene;1-(2,5-dimethyl-4-nitrophenyl)piperidin-2-one;molecular hydrogen;piperidin-2-one is Cc1cc(N2CCCCC2=O)c(C)cc1N.Cc1cc([N+](=O)[O-])c(C)cc1Br.Cc1cc([N+](=O)[O-])c(C)cc1N1CCCCC1=O.O=C1CCCCN1.[H][H].
What is the InChIKey of 1-(4-amino-2,5-dimethylphenyl)piperidin-2-one;1-bromo-2,5-dimethyl-4-nitrobenzene;1-(2,5-dimethyl-4-nitrophenyl)piperidin-2-one;molecular hydrogen;piperidin-2-one?
The InChIKey is IXZIULAHXQXQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3.C13H18N2O.C8H8BrNO2.C5H9NO.H2/c1-9-8-12(15(17)18)10(2)7-11(9)14-6-4-3-5-13(14)16;1-9-8-12(10(2)7-11(9)14)15-6-4-3-5-13(15)16;1-5-4-8(10(11)12)6(2)3-7(5)9;7-5-3-1-2-4-6-5;/h7-8H,3-6H2,1-2H3;7-8H,3-6,14H2,1-2H3;3-4H,1-2H3;1-4H2,(H,6,7);1H.
What are the key properties of 1-(4-amino-2,5-dimethylphenyl)piperidin-2-one;1-bromo-2,5-dimethyl-4-nitrobenzene;1-(2,5-dimethyl-4-nitrophenyl)piperidin-2-one;molecular hydrogen;piperidin-2-one?
1-(4-amino-2,5-dimethylphenyl)piperidin-2-one;1-bromo-2,5-dimethyl-4-nitrobenzene;1-(2,5-dimethyl-4-nitrophenyl)piperidin-2-one;molecular hydrogen;piperidin-2-one has a molecular weight of 797.79 g/mol, XLogP of 8.64, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2,5-dimethylphenyl)piperidin-2-one;1-bromo-2,5-dimethyl-4-nitrobenzene;1-(2,5-dimethyl-4-nitrophenyl)piperidin-2-one;molecular hydrogen;piperidin-2-one is sourced from PubChem (CID 158838925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).