N-tert-butyl-1-pyridin-3-ylmethanimine oxide

C10H14N2O — CID 6440285

IUPACN-tert-butyl-1-pyridin-3-ylmethanimine oxide
SMILESCC(C)(C)/[N+]([O-])=C/c1cccnc1
InChIInChI=1S/C10H14N2O/c1-10(2,3)12(13)8-9-5-4-6-11-7-9/h4-8H,1-3H3/b12-8-
InChIKeyDVGXGOTVCRSYCP-WQLSENKSSA-N
MW178.24 g/mol
LogP1.81
Rot. Bonds1

About N-tert-butyl-1-pyridin-3-ylmethanimine oxide

N-tert-butyl-1-pyridin-3-ylmethanimine oxide (PubChem CID 6440285) has the molecular formula C10H14N2O and a molecular weight of 178.24 g/mol. Its IUPAC name is N-tert-butyl-1-pyridin-3-ylmethanimine oxide.

Molecular Properties

Compound NameN-tert-butyl-1-pyridin-3-ylmethanimine oxide
PubChem CID6440285
Molecular FormulaC10H14N2O
Molecular Weight178.24 g/mol
Exact Mass178.11
IUPAC NameN-tert-butyl-1-pyridin-3-ylmethanimine oxide
SMILESCC(C)(C)/[N+]([O-])=C/c1cccnc1
InChIInChI=1S/C10H14N2O/c1-10(2,3)12(13)8-9-5-4-6-11-7-9/h4-8H,1-3H3/b12-8-
InChIKeyDVGXGOTVCRSYCP-WQLSENKSSA-N
XLogP1.81
TPSA38.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.24
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-pyridin-3-ylmethanimine oxide?
The IUPAC name of N-tert-butyl-1-pyridin-3-ylmethanimine oxide (CID 6440285) is N-tert-butyl-1-pyridin-3-ylmethanimine oxide.
What is the SMILES notation for N-tert-butyl-1-pyridin-3-ylmethanimine oxide?
The canonical SMILES for N-tert-butyl-1-pyridin-3-ylmethanimine oxide is CC(C)(C)/[N+]([O-])=C/c1cccnc1.
What is the InChIKey of N-tert-butyl-1-pyridin-3-ylmethanimine oxide?
The InChIKey is DVGXGOTVCRSYCP-WQLSENKSSA-N. The full InChI is InChI=1S/C10H14N2O/c1-10(2,3)12(13)8-9-5-4-6-11-7-9/h4-8H,1-3H3/b12-8-.
What are the key properties of N-tert-butyl-1-pyridin-3-ylmethanimine oxide?
N-tert-butyl-1-pyridin-3-ylmethanimine oxide has a molecular weight of 178.24 g/mol, XLogP of 1.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-pyridin-3-ylmethanimine oxide is sourced from PubChem (CID 6440285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).