1-(2-methoxy-4,6-dinitrophenyl)-2-methylpiperidine

C13H17N3O5 — CID 50880058

IUPAC1-(2-methoxy-4,6-dinitrophenyl)-2-methylpiperidine
SMILESCOc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N1CCCCC1C
InChIInChI=1S/C13H17N3O5/c1-9-5-3-4-6-14(9)13-11(16(19)20)7-10(15(17)18)8-12(13)21-2/h7-9H,3-6H2,1-2H3
InChIKeyFJDYJMREPVFLKM-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.89
Rot. Bonds4

About 1-(2-methoxy-4,6-dinitrophenyl)-2-methylpiperidine

1-(2-methoxy-4,6-dinitrophenyl)-2-methylpiperidine (PubChem CID 50880058) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is 1-(2-methoxy-4,6-dinitrophenyl)-2-methylpiperidine.

Molecular Properties

Compound Name1-(2-methoxy-4,6-dinitrophenyl)-2-methylpiperidine
PubChem CID50880058
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name1-(2-methoxy-4,6-dinitrophenyl)-2-methylpiperidine
SMILESCOc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N1CCCCC1C
InChIInChI=1S/C13H17N3O5/c1-9-5-3-4-6-14(9)13-11(16(19)20)7-10(15(17)18)8-12(13)21-2/h7-9H,3-6H2,1-2H3
InChIKeyFJDYJMREPVFLKM-UHFFFAOYSA-N
XLogP2.89
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.89
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'}

Analyze 1-(2-methoxy-4,6-dinitrophenyl)-2-methylpiperidine 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-(2-chloro-4,6-dinitrophenyl)-2-methylpiperidine
CID 50880002
(2S)-1-(4-chloro-2,6-dinitrophenyl)-2-methylpiperidine
CID 94068344
1-(4-chloro-2,6-dinitrophenyl)-2-methylpiperidine
CID 50880027
1-(2-bromo-6-methyl-4-nitrophenyl)-2-methylpiperidine
CID 50880046
1-(2-bromo-6-ethyl-4-nitrophenyl)-2-methylpiperidine
CID 91681102
4-[(2R)-2-methylpiperidin-1-yl]-5,7-dinitro-2,1,3-benzoxadiazole
CID 7427324
1-(2-methoxy-5-nitrophenyl)sulfonyl-2-methylpiperidine
CID 46633525
1-(2-chloro-6-methoxy-4-nitrophenyl)piperidine
CID 50879928
propan-2-yl 3-chloro-4-(2-methylpiperidin-1-yl)-5-nitrobenzoate
CID 56773008
3-chloro-5-methoxy-4-[(2S)-2-methylpiperidin-1-yl]aniline
CID 94671621
3-chloro-4-[(2R)-2-methylpiperidin-1-yl]-5-nitrobenzohydrazide
CID 100803025
1-[1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-2-yl]ethanone
CID 107260082

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-4,6-dinitrophenyl)-2-methylpiperidine?
The IUPAC name of 1-(2-methoxy-4,6-dinitrophenyl)-2-methylpiperidine (CID 50880058) is 1-(2-methoxy-4,6-dinitrophenyl)-2-methylpiperidine.
What is the SMILES notation for 1-(2-methoxy-4,6-dinitrophenyl)-2-methylpiperidine?
The canonical SMILES for 1-(2-methoxy-4,6-dinitrophenyl)-2-methylpiperidine is COc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N1CCCCC1C.
What is the InChIKey of 1-(2-methoxy-4,6-dinitrophenyl)-2-methylpiperidine?
The InChIKey is FJDYJMREPVFLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-9-5-3-4-6-14(9)13-11(16(19)20)7-10(15(17)18)8-12(13)21-2/h7-9H,3-6H2,1-2H3.
What are the key properties of 1-(2-methoxy-4,6-dinitrophenyl)-2-methylpiperidine?
1-(2-methoxy-4,6-dinitrophenyl)-2-methylpiperidine has a molecular weight of 295.30 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-4,6-dinitrophenyl)-2-methylpiperidine is sourced from PubChem (CID 50880058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).