2-(2,4-dinitrophenyl)-1-(4-methylpiperidin-1-yl)ethanone

C14H17N3O5 — CID 4631761

IUPAC2-(2,4-dinitrophenyl)-1-(4-methylpiperidin-1-yl)ethanone
SMILESCC1CCN(C(=O)Cc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H17N3O5/c1-10-4-6-15(7-5-10)14(18)8-11-2-3-12(16(19)20)9-13(11)17(21)22/h2-3,9-10H,4-8H2,1H3
InChIKeyZOOKVDHZQPXOPX-UHFFFAOYSA-N
MW307.31 g/mol
LogP2.30
Rot. Bonds4

About 2-(2,4-dinitrophenyl)-1-(4-methylpiperidin-1-yl)ethanone

2-(2,4-dinitrophenyl)-1-(4-methylpiperidin-1-yl)ethanone (PubChem CID 4631761) has the molecular formula C14H17N3O5 and a molecular weight of 307.31 g/mol. Its IUPAC name is 2-(2,4-dinitrophenyl)-1-(4-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(2,4-dinitrophenyl)-1-(4-methylpiperidin-1-yl)ethanone
PubChem CID4631761
Molecular FormulaC14H17N3O5
Molecular Weight307.31 g/mol
Exact Mass307.12
IUPAC Name2-(2,4-dinitrophenyl)-1-(4-methylpiperidin-1-yl)ethanone
SMILESCC1CCN(C(=O)Cc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H17N3O5/c1-10-4-6-15(7-5-10)14(18)8-11-2-3-12(16(19)20)9-13(11)17(21)22/h2-3,9-10H,4-8H2,1H3
InChIKeyZOOKVDHZQPXOPX-UHFFFAOYSA-N
XLogP2.30
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(2,4-dinitrophenyl)-1-(4-methylpiperidin-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-benzylpiperidin-1-yl)-2-(2,4-dinitrophenyl)ethanone
CID 4627945
2-(2-bromo-4-nitrophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119561369
2-(2-chloro-4-nitrophenyl)-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 172639804
2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 2706933
2-(2-benzyl-4-nitrophenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 27143021
[2-(2,4-dinitroanilino)phenyl]-(4-methylpiperidin-1-yl)methanone
CID 4939456
(4-methylpiperidin-1-yl)-(3-nitrophenyl)methanone
CID 711512
(4-methylpiperidin-1-yl)-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 51143218
[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanol
CID 28963351
2-(2-chloro-4-nitrophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 110026527
1-(3-hydroxy-4-methylpiperidin-1-yl)-2-(2-nitrophenyl)ethanone
CID 103900487
(4-methylpiperidin-1-yl)-(4-nitrophenyl)methanethione
CID 970437

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dinitrophenyl)-1-(4-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-(2,4-dinitrophenyl)-1-(4-methylpiperidin-1-yl)ethanone (CID 4631761) is 2-(2,4-dinitrophenyl)-1-(4-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(2,4-dinitrophenyl)-1-(4-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-(2,4-dinitrophenyl)-1-(4-methylpiperidin-1-yl)ethanone is CC1CCN(C(=O)Cc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-(2,4-dinitrophenyl)-1-(4-methylpiperidin-1-yl)ethanone?
The InChIKey is ZOOKVDHZQPXOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O5/c1-10-4-6-15(7-5-10)14(18)8-11-2-3-12(16(19)20)9-13(11)17(21)22/h2-3,9-10H,4-8H2,1H3.
What are the key properties of 2-(2,4-dinitrophenyl)-1-(4-methylpiperidin-1-yl)ethanone?
2-(2,4-dinitrophenyl)-1-(4-methylpiperidin-1-yl)ethanone has a molecular weight of 307.31 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dinitrophenyl)-1-(4-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 4631761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).