1,2,2,6,6-pentamethyl-4,4-bis(nitromethyl)piperidine

C12H23N3O4 — CID 155683048

IUPAC1,2,2,6,6-pentamethyl-4,4-bis(nitromethyl)piperidine
SMILESCN1C(C)(C)CC(C[N+](=O)[O-])(C[N+](=O)[O-])CC1(C)C
InChIInChI=1S/C12H23N3O4/c1-10(2)6-12(8-14(16)17,9-15(18)19)7-11(3,4)13(10)5/h6-9H2,1-5H3
InChIKeyHJTXCKSYBDVHCH-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.81
Rot. Bonds4

About 1,2,2,6,6-pentamethyl-4,4-bis(nitromethyl)piperidine

1,2,2,6,6-pentamethyl-4,4-bis(nitromethyl)piperidine (PubChem CID 155683048) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is 1,2,2,6,6-pentamethyl-4,4-bis(nitromethyl)piperidine.

Molecular Properties

Compound Name1,2,2,6,6-pentamethyl-4,4-bis(nitromethyl)piperidine
PubChem CID155683048
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name1,2,2,6,6-pentamethyl-4,4-bis(nitromethyl)piperidine
SMILESCN1C(C)(C)CC(C[N+](=O)[O-])(C[N+](=O)[O-])CC1(C)C
InChIInChI=1S/C12H23N3O4/c1-10(2)6-12(8-14(16)17,9-15(18)19)7-11(3,4)13(10)5/h6-9H2,1-5H3
InChIKeyHJTXCKSYBDVHCH-UHFFFAOYSA-N
XLogP1.81
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.81
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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Frequently Asked Questions

What is the IUPAC name of 1,2,2,6,6-pentamethyl-4,4-bis(nitromethyl)piperidine?
The IUPAC name of 1,2,2,6,6-pentamethyl-4,4-bis(nitromethyl)piperidine (CID 155683048) is 1,2,2,6,6-pentamethyl-4,4-bis(nitromethyl)piperidine.
What is the SMILES notation for 1,2,2,6,6-pentamethyl-4,4-bis(nitromethyl)piperidine?
The canonical SMILES for 1,2,2,6,6-pentamethyl-4,4-bis(nitromethyl)piperidine is CN1C(C)(C)CC(C[N+](=O)[O-])(C[N+](=O)[O-])CC1(C)C.
What is the InChIKey of 1,2,2,6,6-pentamethyl-4,4-bis(nitromethyl)piperidine?
The InChIKey is HJTXCKSYBDVHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-10(2)6-12(8-14(16)17,9-15(18)19)7-11(3,4)13(10)5/h6-9H2,1-5H3.
What are the key properties of 1,2,2,6,6-pentamethyl-4,4-bis(nitromethyl)piperidine?
1,2,2,6,6-pentamethyl-4,4-bis(nitromethyl)piperidine has a molecular weight of 273.33 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,6,6-pentamethyl-4,4-bis(nitromethyl)piperidine is sourced from PubChem (CID 155683048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).