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

C12H14ClN3O4 — CID 50880002

IUPAC1-(2-chloro-4,6-dinitrophenyl)-2-methylpiperidine
SMILESCC1CCCCN1c1c(Cl)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H14ClN3O4/c1-8-4-2-3-5-14(8)12-10(13)6-9(15(17)18)7-11(12)16(19)20/h6-8H,2-5H2,1H3
InChIKeySDOTXNNRNOPRJZ-UHFFFAOYSA-N
MW299.71 g/mol
LogP3.54
Rot. Bonds3

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

1-(2-chloro-4,6-dinitrophenyl)-2-methylpiperidine (PubChem CID 50880002) has the molecular formula C12H14ClN3O4 and a molecular weight of 299.71 g/mol. Its IUPAC name is 1-(2-chloro-4,6-dinitrophenyl)-2-methylpiperidine.

Molecular Properties

Compound Name1-(2-chloro-4,6-dinitrophenyl)-2-methylpiperidine
PubChem CID50880002
Molecular FormulaC12H14ClN3O4
Molecular Weight299.71 g/mol
Exact Mass299.07
IUPAC Name1-(2-chloro-4,6-dinitrophenyl)-2-methylpiperidine
SMILESCC1CCCCN1c1c(Cl)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H14ClN3O4/c1-8-4-2-3-5-14(8)12-10(13)6-9(15(17)18)7-11(12)16(19)20/h6-8H,2-5H2,1H3
InChIKeySDOTXNNRNOPRJZ-UHFFFAOYSA-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'}

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Related Compounds

1-(4-chloro-2,6-dinitrophenyl)-2-methylpiperidine
CID 50880027
(2S)-1-(4-chloro-2,6-dinitrophenyl)-2-methylpiperidine
CID 94068344
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
1-(2-bromo-6-methyl-4-nitrophenyl)-2-methylpiperidine
CID 50880046
1-(2,6-dichloro-4-nitrophenyl)piperidine-2-carbaldehyde
CID 106892004
4-[(2R)-2-methylpiperidin-1-yl]-5,7-dinitro-2,1,3-benzoxadiazole
CID 7427324
1-(2-bromo-6-ethyl-4-nitrophenyl)-2-methylpiperidine
CID 91681102
(2R,6S)-1-(2-bromo-6-chloro-4-nitrophenyl)-2,6-dimethylpiperidine
CID 100804935
2-[1-(2,6-dichloro-4-nitrophenyl)piperidin-2-yl]ethanol
CID 106891932
[1-(2,6-dichloro-4-nitrophenyl)-3-methylpiperidin-2-yl]methanamine
CID 106891806

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4,6-dinitrophenyl)-2-methylpiperidine?
The IUPAC name of 1-(2-chloro-4,6-dinitrophenyl)-2-methylpiperidine (CID 50880002) is 1-(2-chloro-4,6-dinitrophenyl)-2-methylpiperidine.
What is the SMILES notation for 1-(2-chloro-4,6-dinitrophenyl)-2-methylpiperidine?
The canonical SMILES for 1-(2-chloro-4,6-dinitrophenyl)-2-methylpiperidine is CC1CCCCN1c1c(Cl)cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 1-(2-chloro-4,6-dinitrophenyl)-2-methylpiperidine?
The InChIKey is SDOTXNNRNOPRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O4/c1-8-4-2-3-5-14(8)12-10(13)6-9(15(17)18)7-11(12)16(19)20/h6-8H,2-5H2,1H3.
What are the key properties of 1-(2-chloro-4,6-dinitrophenyl)-2-methylpiperidine?
1-(2-chloro-4,6-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 1-(2-chloro-4,6-dinitrophenyl)-2-methylpiperidine is sourced from PubChem (CID 50880002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).