N-benzyl-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide

C13H17NO3 — CID 11368337

IUPACN-benzyl-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide
SMILESCC1(C)OC[C@@H](/C=[N+](\[O-])Cc2ccccc2)O1
InChIInChI=1S/C13H17NO3/c1-13(2)16-10-12(17-13)9-14(15)8-11-6-4-3-5-7-11/h3-7,9,12H,8,10H2,1-2H3/b14-9-/t12-/m1/s1
InChIKeySBWVZNCDVKIVPK-OJLMPMFISA-N
MW235.28 g/mol
LogP1.92
Rot. Bonds3

About N-benzyl-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide

N-benzyl-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide (PubChem CID 11368337) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is N-benzyl-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide.

Molecular Properties

Compound NameN-benzyl-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide
PubChem CID11368337
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC NameN-benzyl-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide
SMILESCC1(C)OC[C@@H](/C=[N+](\[O-])Cc2ccccc2)O1
InChIInChI=1S/C13H17NO3/c1-13(2)16-10-12(17-13)9-14(15)8-11-6-4-3-5-7-11/h3-7,9,12H,8,10H2,1-2H3/b14-9-/t12-/m1/s1
InChIKeySBWVZNCDVKIVPK-OJLMPMFISA-N
XLogP1.92
TPSA44.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-benzyl-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide?
The IUPAC name of N-benzyl-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide (CID 11368337) is N-benzyl-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide.
What is the SMILES notation for N-benzyl-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide?
The canonical SMILES for N-benzyl-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide is CC1(C)OC[C@@H](/C=[N+](\[O-])Cc2ccccc2)O1.
What is the InChIKey of N-benzyl-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide?
The InChIKey is SBWVZNCDVKIVPK-OJLMPMFISA-N. The full InChI is InChI=1S/C13H17NO3/c1-13(2)16-10-12(17-13)9-14(15)8-11-6-4-3-5-7-11/h3-7,9,12H,8,10H2,1-2H3/b14-9-/t12-/m1/s1.
What are the key properties of N-benzyl-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide?
N-benzyl-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide has a molecular weight of 235.28 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide is sourced from PubChem (CID 11368337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).