N-tert-butyl-1-(4-chlorophenyl)methanimine oxide

C11H14ClNO — CID 11321805

IUPACN-tert-butyl-1-(4-chlorophenyl)methanimine oxide
SMILESCC(C)(C)/[N+]([O-])=C/c1ccc(Cl)cc1
InChIInChI=1S/C11H14ClNO/c1-11(2,3)13(14)8-9-4-6-10(12)7-5-9/h4-8H,1-3H3/b13-8-
InChIKeyXWGAIHVBWBWYJM-JYRVWZFOSA-N
MW211.69 g/mol
LogP3.07
Rot. Bonds1

About N-tert-butyl-1-(4-chlorophenyl)methanimine oxide

N-tert-butyl-1-(4-chlorophenyl)methanimine oxide (PubChem CID 11321805) has the molecular formula C11H14ClNO and a molecular weight of 211.69 g/mol. Its IUPAC name is N-tert-butyl-1-(4-chlorophenyl)methanimine oxide.

Molecular Properties

Compound NameN-tert-butyl-1-(4-chlorophenyl)methanimine oxide
PubChem CID11321805
Molecular FormulaC11H14ClNO
Molecular Weight211.69 g/mol
Exact Mass211.08
IUPAC NameN-tert-butyl-1-(4-chlorophenyl)methanimine oxide
SMILESCC(C)(C)/[N+]([O-])=C/c1ccc(Cl)cc1
InChIInChI=1S/C11H14ClNO/c1-11(2,3)13(14)8-9-4-6-10(12)7-5-9/h4-8H,1-3H3/b13-8-
InChIKeyXWGAIHVBWBWYJM-JYRVWZFOSA-N
XLogP3.07
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.69
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(4-chlorophenyl)methanimine oxide?
The IUPAC name of N-tert-butyl-1-(4-chlorophenyl)methanimine oxide (CID 11321805) is N-tert-butyl-1-(4-chlorophenyl)methanimine oxide.
What is the SMILES notation for N-tert-butyl-1-(4-chlorophenyl)methanimine oxide?
The canonical SMILES for N-tert-butyl-1-(4-chlorophenyl)methanimine oxide is CC(C)(C)/[N+]([O-])=C/c1ccc(Cl)cc1.
What is the InChIKey of N-tert-butyl-1-(4-chlorophenyl)methanimine oxide?
The InChIKey is XWGAIHVBWBWYJM-JYRVWZFOSA-N. The full InChI is InChI=1S/C11H14ClNO/c1-11(2,3)13(14)8-9-4-6-10(12)7-5-9/h4-8H,1-3H3/b13-8-.
What are the key properties of N-tert-butyl-1-(4-chlorophenyl)methanimine oxide?
N-tert-butyl-1-(4-chlorophenyl)methanimine oxide has a molecular weight of 211.69 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-(4-chlorophenyl)methanimine oxide is sourced from PubChem (CID 11321805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).