N-tert-butyl-1-(2-carboxyphenyl)methanimine oxide

C12H15NO3 — CID 74032497

IUPACN-tert-butyl-1-(2-carboxyphenyl)methanimine oxide
SMILESCC(C)(C)[N+]([O-])=Cc1ccccc1C(=O)O
InChIInChI=1S/C12H15NO3/c1-12(2,3)13(16)8-9-6-4-5-7-10(9)11(14)15/h4-8H,1-3H3,(H,14,15)
InChIKeyCUOFJHCQRZZEIX-UHFFFAOYSA-N
MW221.26 g/mol
LogP2.11
Rot. Bonds2

About N-tert-butyl-1-(2-carboxyphenyl)methanimine oxide

N-tert-butyl-1-(2-carboxyphenyl)methanimine oxide (PubChem CID 74032497) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is N-tert-butyl-1-(2-carboxyphenyl)methanimine oxide.

Molecular Properties

Compound NameN-tert-butyl-1-(2-carboxyphenyl)methanimine oxide
PubChem CID74032497
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC NameN-tert-butyl-1-(2-carboxyphenyl)methanimine oxide
SMILESCC(C)(C)[N+]([O-])=Cc1ccccc1C(=O)O
InChIInChI=1S/C12H15NO3/c1-12(2,3)13(16)8-9-6-4-5-7-10(9)11(14)15/h4-8H,1-3H3,(H,14,15)
InChIKeyCUOFJHCQRZZEIX-UHFFFAOYSA-N
XLogP2.11
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.11
H-Bond Donors ≤ 51
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'}

Analyze N-tert-butyl-1-(2-carboxyphenyl)methanimine oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-(2-carboxyphenyl)methanimine oxide?
The IUPAC name of N-tert-butyl-1-(2-carboxyphenyl)methanimine oxide (CID 74032497) is N-tert-butyl-1-(2-carboxyphenyl)methanimine oxide.
What is the SMILES notation for N-tert-butyl-1-(2-carboxyphenyl)methanimine oxide?
The canonical SMILES for N-tert-butyl-1-(2-carboxyphenyl)methanimine oxide is CC(C)(C)[N+]([O-])=Cc1ccccc1C(=O)O.
What is the InChIKey of N-tert-butyl-1-(2-carboxyphenyl)methanimine oxide?
The InChIKey is CUOFJHCQRZZEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-12(2,3)13(16)8-9-6-4-5-7-10(9)11(14)15/h4-8H,1-3H3,(H,14,15).
What are the key properties of N-tert-butyl-1-(2-carboxyphenyl)methanimine oxide?
N-tert-butyl-1-(2-carboxyphenyl)methanimine oxide has a molecular weight of 221.26 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-(2-carboxyphenyl)methanimine oxide is sourced from PubChem (CID 74032497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).