3,5,5-trimethyl-2H-pyridine

C8H13N — CID 123877211

IUPAC3,5,5-trimethyl-2H-pyridine
SMILESCC1=CC(C)(C)C=NC1
InChIInChI=1S/C8H13N/c1-7-4-8(2,3)6-9-5-7/h4,6H,5H2,1-3H3
InChIKeySIAWIVLCRSFKCX-UHFFFAOYSA-N
MW123.20 g/mol
LogP2.04
Rot. Bonds

About 3,5,5-trimethyl-2H-pyridine

3,5,5-trimethyl-2H-pyridine (PubChem CID 123877211) has the molecular formula C8H13N and a molecular weight of 123.20 g/mol. Its IUPAC name is 3,5,5-trimethyl-2H-pyridine.

Molecular Properties

Compound Name3,5,5-trimethyl-2H-pyridine
PubChem CID123877211
Molecular FormulaC8H13N
Molecular Weight123.20 g/mol
Exact Mass123.10
IUPAC Name3,5,5-trimethyl-2H-pyridine
SMILESCC1=CC(C)(C)C=NC1
InChIInChI=1S/C8H13N/c1-7-4-8(2,3)6-9-5-7/h4,6H,5H2,1-3H3
InChIKeySIAWIVLCRSFKCX-UHFFFAOYSA-N
XLogP2.04
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.20
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5,5-trimethyl-2H-pyridine?
The IUPAC name of 3,5,5-trimethyl-2H-pyridine (CID 123877211) is 3,5,5-trimethyl-2H-pyridine.
What is the SMILES notation for 3,5,5-trimethyl-2H-pyridine?
The canonical SMILES for 3,5,5-trimethyl-2H-pyridine is CC1=CC(C)(C)C=NC1.
What is the InChIKey of 3,5,5-trimethyl-2H-pyridine?
The InChIKey is SIAWIVLCRSFKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N/c1-7-4-8(2,3)6-9-5-7/h4,6H,5H2,1-3H3.
What are the key properties of 3,5,5-trimethyl-2H-pyridine?
3,5,5-trimethyl-2H-pyridine has a molecular weight of 123.20 g/mol, XLogP of 2.04, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethyl-2H-pyridine is sourced from PubChem (CID 123877211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).