1-(2,3,4-trichloro-5,6-dinitrophenyl)piperidine

C11H10Cl3N3O4 — CID 2779565

IUPAC1-(2,3,4-trichloro-5,6-dinitrophenyl)piperidine
SMILESO=[N+]([O-])c1c(Cl)c(Cl)c(Cl)c(N2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C11H10Cl3N3O4/c12-6-7(13)9(15-4-2-1-3-5-15)11(17(20)21)10(8(6)14)16(18)19/h1-5H2
InChIKeyIOHXOZVEUMJIRE-UHFFFAOYSA-N
MW354.58 g/mol
LogP4.45
Rot. Bonds3

About 1-(2,3,4-trichloro-5,6-dinitrophenyl)piperidine

1-(2,3,4-trichloro-5,6-dinitrophenyl)piperidine (PubChem CID 2779565) has the molecular formula C11H10Cl3N3O4 and a molecular weight of 354.58 g/mol. Its IUPAC name is 1-(2,3,4-trichloro-5,6-dinitrophenyl)piperidine.

Molecular Properties

Compound Name1-(2,3,4-trichloro-5,6-dinitrophenyl)piperidine
PubChem CID2779565
Molecular FormulaC11H10Cl3N3O4
Molecular Weight354.58 g/mol
Exact Mass352.97
IUPAC Name1-(2,3,4-trichloro-5,6-dinitrophenyl)piperidine
SMILESO=[N+]([O-])c1c(Cl)c(Cl)c(Cl)c(N2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C11H10Cl3N3O4/c12-6-7(13)9(15-4-2-1-3-5-15)11(17(20)21)10(8(6)14)16(18)19/h1-5H2
InChIKeyIOHXOZVEUMJIRE-UHFFFAOYSA-N
XLogP4.45
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.58
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4-trichloro-5,6-dinitrophenyl)piperidine?
The IUPAC name of 1-(2,3,4-trichloro-5,6-dinitrophenyl)piperidine (CID 2779565) is 1-(2,3,4-trichloro-5,6-dinitrophenyl)piperidine.
What is the SMILES notation for 1-(2,3,4-trichloro-5,6-dinitrophenyl)piperidine?
The canonical SMILES for 1-(2,3,4-trichloro-5,6-dinitrophenyl)piperidine is O=[N+]([O-])c1c(Cl)c(Cl)c(Cl)c(N2CCCCC2)c1[N+](=O)[O-].
What is the InChIKey of 1-(2,3,4-trichloro-5,6-dinitrophenyl)piperidine?
The InChIKey is IOHXOZVEUMJIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl3N3O4/c12-6-7(13)9(15-4-2-1-3-5-15)11(17(20)21)10(8(6)14)16(18)19/h1-5H2.
What are the key properties of 1-(2,3,4-trichloro-5,6-dinitrophenyl)piperidine?
1-(2,3,4-trichloro-5,6-dinitrophenyl)piperidine has a molecular weight of 354.58 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4-trichloro-5,6-dinitrophenyl)piperidine is sourced from PubChem (CID 2779565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).