1-[(2,4-dinitrophenyl)methyl]-3-methylpiperidin-4-one

C13H15N3O5 — CID 114500202

IUPAC1-[(2,4-dinitrophenyl)methyl]-3-methylpiperidin-4-one
SMILESCC1CN(Cc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCC1=O
InChIInChI=1S/C13H15N3O5/c1-9-7-14(5-4-13(9)17)8-10-2-3-11(15(18)19)6-12(10)16(20)21/h2-3,6,9H,4-5,7-8H2,1H3
InChIKeyJDDJXUDMPGDDKG-UHFFFAOYSA-N
MW293.28 g/mol
LogP1.91
Rot. Bonds4

About 1-[(2,4-dinitrophenyl)methyl]-3-methylpiperidin-4-one

1-[(2,4-dinitrophenyl)methyl]-3-methylpiperidin-4-one (PubChem CID 114500202) has the molecular formula C13H15N3O5 and a molecular weight of 293.28 g/mol. Its IUPAC name is 1-[(2,4-dinitrophenyl)methyl]-3-methylpiperidin-4-one.

Molecular Properties

Compound Name1-[(2,4-dinitrophenyl)methyl]-3-methylpiperidin-4-one
PubChem CID114500202
Molecular FormulaC13H15N3O5
Molecular Weight293.28 g/mol
Exact Mass293.10
IUPAC Name1-[(2,4-dinitrophenyl)methyl]-3-methylpiperidin-4-one
SMILESCC1CN(Cc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCC1=O
InChIInChI=1S/C13H15N3O5/c1-9-7-14(5-4-13(9)17)8-10-2-3-11(15(18)19)6-12(10)16(20)21/h2-3,6,9H,4-5,7-8H2,1H3
InChIKeyJDDJXUDMPGDDKG-UHFFFAOYSA-N
XLogP1.91
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-[(2-nitrophenyl)methyl]piperidin-4-one
CID 114500416
1-[(2,4-dinitrophenyl)methyl]pyrrolidin-3-ol
CID 66220935
1-[(2-chloro-4-nitrophenyl)methyl]-3-ethylpiperidin-4-one
CID 114509031
1-[(2,4-dinitrophenyl)methyl]azetidine-3-carboxylic acid
CID 66221796
[4-[(2,4-dinitrophenyl)methyl]morpholin-2-yl]methanol
CID 81207931
3-methyl-1-[(2-methyl-4-nitrophenyl)methyl]piperazine
CID 166643113
1-[(4-bromo-2-nitrophenyl)methyl]piperidin-4-one
CID 114381606
(3R)-1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperazine
CID 104975926
1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-4-ol
CID 114502462
1-benzyl-3-methylpiperidin-4-one
CID 560965
1-[(2-bromo-4-nitrophenyl)methyl]-4-methylpiperidin-3-ol
CID 104926833
2-(2,4-dinitrophenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 4631761

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dinitrophenyl)methyl]-3-methylpiperidin-4-one?
The IUPAC name of 1-[(2,4-dinitrophenyl)methyl]-3-methylpiperidin-4-one (CID 114500202) is 1-[(2,4-dinitrophenyl)methyl]-3-methylpiperidin-4-one.
What is the SMILES notation for 1-[(2,4-dinitrophenyl)methyl]-3-methylpiperidin-4-one?
The canonical SMILES for 1-[(2,4-dinitrophenyl)methyl]-3-methylpiperidin-4-one is CC1CN(Cc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCC1=O.
What is the InChIKey of 1-[(2,4-dinitrophenyl)methyl]-3-methylpiperidin-4-one?
The InChIKey is JDDJXUDMPGDDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O5/c1-9-7-14(5-4-13(9)17)8-10-2-3-11(15(18)19)6-12(10)16(20)21/h2-3,6,9H,4-5,7-8H2,1H3.
What are the key properties of 1-[(2,4-dinitrophenyl)methyl]-3-methylpiperidin-4-one?
1-[(2,4-dinitrophenyl)methyl]-3-methylpiperidin-4-one has a molecular weight of 293.28 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dinitrophenyl)methyl]-3-methylpiperidin-4-one is sourced from PubChem (CID 114500202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).