N-benzyl-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide

C15H19NO3 — CID 10801381

IUPACN-benzyl-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide
SMILESC=C[C@H]1OC(C)(C)O[C@H]1/C=[N+](\[O-])Cc1ccccc1
InChIInChI=1S/C15H19NO3/c1-4-13-14(19-15(2,3)18-13)11-16(17)10-12-8-6-5-7-9-12/h4-9,11,13-14H,1,10H2,2-3H3/b16-11-/t13-,14+/m1/s1
InChIKeyKQSUANIJNSQVTB-WREPLZKASA-N
MW261.32 g/mol
LogP2.47
Rot. Bonds4

About N-benzyl-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide

N-benzyl-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide (PubChem CID 10801381) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is N-benzyl-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide.

Molecular Properties

Compound NameN-benzyl-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide
PubChem CID10801381
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC NameN-benzyl-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide
SMILESC=C[C@H]1OC(C)(C)O[C@H]1/C=[N+](\[O-])Cc1ccccc1
InChIInChI=1S/C15H19NO3/c1-4-13-14(19-15(2,3)18-13)11-16(17)10-12-8-6-5-7-9-12/h4-9,11,13-14H,1,10H2,2-3H3/b16-11-/t13-,14+/m1/s1
InChIKeyKQSUANIJNSQVTB-WREPLZKASA-N
XLogP2.47
TPSA44.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide?
The IUPAC name of N-benzyl-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide (CID 10801381) is N-benzyl-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide.
What is the SMILES notation for N-benzyl-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide?
The canonical SMILES for N-benzyl-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide is C=C[C@H]1OC(C)(C)O[C@H]1/C=[N+](\[O-])Cc1ccccc1.
What is the InChIKey of N-benzyl-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide?
The InChIKey is KQSUANIJNSQVTB-WREPLZKASA-N. The full InChI is InChI=1S/C15H19NO3/c1-4-13-14(19-15(2,3)18-13)11-16(17)10-12-8-6-5-7-9-12/h4-9,11,13-14H,1,10H2,2-3H3/b16-11-/t13-,14+/m1/s1.
What are the key properties of N-benzyl-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide?
N-benzyl-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide has a molecular weight of 261.32 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide is sourced from PubChem (CID 10801381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).