1,2,5-trimethyl-N-(2-nitrophenoxy)piperidin-4-imine chloride

C14H19ClN3O3- — CID 53350683

IUPAC1,2,5-trimethyl-N-(2-nitrophenoxy)piperidin-4-imine chloride
SMILESCC1CN(C)C(C)CC1=NOc1ccccc1[N+](=O)[O-].[Cl-]
InChIInChI=1S/C14H19N3O3.ClH/c1-10-9-16(3)11(2)8-12(10)15-20-14-7-5-4-6-13(14)17(18)19;/h4-7,10-11H,8-9H2,1-3H3;1H/p-1
InChIKeyWUVMNRJCJBGSDY-UHFFFAOYSA-M
MW312.78 g/mol
LogP-0.31
Rot. Bonds3

About 1,2,5-trimethyl-N-(2-nitrophenoxy)piperidin-4-imine chloride

1,2,5-trimethyl-N-(2-nitrophenoxy)piperidin-4-imine chloride (PubChem CID 53350683) has the molecular formula C14H19ClN3O3- and a molecular weight of 312.78 g/mol. Its IUPAC name is 1,2,5-trimethyl-N-(2-nitrophenoxy)piperidin-4-imine chloride.

Molecular Properties

Compound Name1,2,5-trimethyl-N-(2-nitrophenoxy)piperidin-4-imine chloride
PubChem CID53350683
Molecular FormulaC14H19ClN3O3-
Molecular Weight312.78 g/mol
Exact Mass312.11
IUPAC Name1,2,5-trimethyl-N-(2-nitrophenoxy)piperidin-4-imine chloride
SMILESCC1CN(C)C(C)CC1=NOc1ccccc1[N+](=O)[O-].[Cl-]
InChIInChI=1S/C14H19N3O3.ClH/c1-10-9-16(3)11(2)8-12(10)15-20-14-7-5-4-6-13(14)17(18)19;/h4-7,10-11H,8-9H2,1-3H3;1H/p-1
InChIKeyWUVMNRJCJBGSDY-UHFFFAOYSA-M
XLogP-0.31
TPSA67.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 5-0.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 1,2,5-trimethyl-N-(2-nitrophenoxy)piperidin-4-imine chloride?
The IUPAC name of 1,2,5-trimethyl-N-(2-nitrophenoxy)piperidin-4-imine chloride (CID 53350683) is 1,2,5-trimethyl-N-(2-nitrophenoxy)piperidin-4-imine chloride.
What is the SMILES notation for 1,2,5-trimethyl-N-(2-nitrophenoxy)piperidin-4-imine chloride?
The canonical SMILES for 1,2,5-trimethyl-N-(2-nitrophenoxy)piperidin-4-imine chloride is CC1CN(C)C(C)CC1=NOc1ccccc1[N+](=O)[O-].[Cl-].
What is the InChIKey of 1,2,5-trimethyl-N-(2-nitrophenoxy)piperidin-4-imine chloride?
The InChIKey is WUVMNRJCJBGSDY-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H19N3O3.ClH/c1-10-9-16(3)11(2)8-12(10)15-20-14-7-5-4-6-13(14)17(18)19;/h4-7,10-11H,8-9H2,1-3H3;1H/p-1.
What are the key properties of 1,2,5-trimethyl-N-(2-nitrophenoxy)piperidin-4-imine chloride?
1,2,5-trimethyl-N-(2-nitrophenoxy)piperidin-4-imine chloride has a molecular weight of 312.78 g/mol, XLogP of -0.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,5-trimethyl-N-(2-nitrophenoxy)piperidin-4-imine chloride is sourced from PubChem (CID 53350683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).