(2S)-1-(4-chloro-2,6-dinitrophenyl)-2-methylpiperidine

C12H14ClN3O4 — CID 94068344

IUPAC(2S)-1-(4-chloro-2,6-dinitrophenyl)-2-methylpiperidine
SMILESC[C@H]1CCCCN1c1c([N+](=O)[O-])cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14ClN3O4/c1-8-4-2-3-5-14(8)12-10(15(17)18)6-9(13)7-11(12)16(19)20/h6-8H,2-5H2,1H3/t8-/m0/s1
InChIKeyZSZAECIRLNOHDY-QMMMGPOBSA-N
MW299.71 g/mol
LogP3.54
Rot. Bonds3

About (2S)-1-(4-chloro-2,6-dinitrophenyl)-2-methylpiperidine

(2S)-1-(4-chloro-2,6-dinitrophenyl)-2-methylpiperidine (PubChem CID 94068344) has the molecular formula C12H14ClN3O4 and a molecular weight of 299.71 g/mol. Its IUPAC name is (2S)-1-(4-chloro-2,6-dinitrophenyl)-2-methylpiperidine.

Molecular Properties

Compound Name(2S)-1-(4-chloro-2,6-dinitrophenyl)-2-methylpiperidine
PubChem CID94068344
Molecular FormulaC12H14ClN3O4
Molecular Weight299.71 g/mol
Exact Mass299.07
IUPAC Name(2S)-1-(4-chloro-2,6-dinitrophenyl)-2-methylpiperidine
SMILESC[C@H]1CCCCN1c1c([N+](=O)[O-])cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14ClN3O4/c1-8-4-2-3-5-14(8)12-10(15(17)18)6-9(13)7-11(12)16(19)20/h6-8H,2-5H2,1H3/t8-/m0/s1
InChIKeyZSZAECIRLNOHDY-QMMMGPOBSA-N
XLogP3.54
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.71
LogP ≤ 53.54
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 (2S)-1-(4-chloro-2,6-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-(4-chloro-2,6-dinitrophenyl)-2-methylpiperidine
CID 50880027
1-(2-chloro-4,6-dinitrophenyl)-2-methylpiperidine
CID 50880002
4-[(2R)-2-methylpiperidin-1-yl]-5,7-dinitro-2,1,3-benzoxadiazole
CID 7427324
1-(2-methoxy-4,6-dinitrophenyl)-2-methylpiperidine
CID 50880058
3-chloro-4-[(2R)-2-methylpiperidin-1-yl]-5-nitrobenzohydrazide
CID 100803025
propan-2-yl 3-chloro-4-(2-methylpiperidin-1-yl)-5-nitrobenzoate
CID 56773008
6-(2-methylpiperidin-1-yl)-5-nitropyridine-3-carboxylic acid
CID 81437895
1-(2-bromo-6-methyl-4-nitrophenyl)-2-methylpiperidine
CID 50880046
4-methyl-5-[(2R)-2-methylpiperidin-1-yl]-2-nitroaniline
CID 99968922
1-(2-bromo-6-ethyl-4-nitrophenyl)-2-methylpiperidine
CID 91681102
3-bromo-5-chloro-2-[(2S)-2-methylpiperidin-1-yl]aniline
CID 94068311
1-(5-chloro-3-nitro-2-pyridinyl)piperidine-2-carboxylic acid
CID 15740880

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-chloro-2,6-dinitrophenyl)-2-methylpiperidine?
The IUPAC name of (2S)-1-(4-chloro-2,6-dinitrophenyl)-2-methylpiperidine (CID 94068344) is (2S)-1-(4-chloro-2,6-dinitrophenyl)-2-methylpiperidine.
What is the SMILES notation for (2S)-1-(4-chloro-2,6-dinitrophenyl)-2-methylpiperidine?
The canonical SMILES for (2S)-1-(4-chloro-2,6-dinitrophenyl)-2-methylpiperidine is C[C@H]1CCCCN1c1c([N+](=O)[O-])cc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of (2S)-1-(4-chloro-2,6-dinitrophenyl)-2-methylpiperidine?
The InChIKey is ZSZAECIRLNOHDY-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14ClN3O4/c1-8-4-2-3-5-14(8)12-10(15(17)18)6-9(13)7-11(12)16(19)20/h6-8H,2-5H2,1H3/t8-/m0/s1.
What are the key properties of (2S)-1-(4-chloro-2,6-dinitrophenyl)-2-methylpiperidine?
(2S)-1-(4-chloro-2,6-dinitrophenyl)-2-methylpiperidine has a molecular weight of 299.71 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-chloro-2,6-dinitrophenyl)-2-methylpiperidine is sourced from PubChem (CID 94068344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).