N-phenylbut-3-en-1-imine oxide

C10H11NO — CID 88839980

IUPACN-phenylbut-3-en-1-imine oxide
SMILESC=CCC=[N+]([O-])c1ccccc1
InChIInChI=1S/C10H11NO/c1-2-3-9-11(12)10-7-5-4-6-8-10/h2,4-9H,1,3H2
InChIKeyWEFVJZRDTSMEGL-UHFFFAOYSA-N
MW161.20 g/mol
LogP2.48
Rot. Bonds3

About N-phenylbut-3-en-1-imine oxide

N-phenylbut-3-en-1-imine oxide (PubChem CID 88839980) has the molecular formula C10H11NO and a molecular weight of 161.20 g/mol. Its IUPAC name is N-phenylbut-3-en-1-imine oxide.

Molecular Properties

Compound NameN-phenylbut-3-en-1-imine oxide
PubChem CID88839980
Molecular FormulaC10H11NO
Molecular Weight161.20 g/mol
Exact Mass161.08
IUPAC NameN-phenylbut-3-en-1-imine oxide
SMILESC=CCC=[N+]([O-])c1ccccc1
InChIInChI=1S/C10H11NO/c1-2-3-9-11(12)10-7-5-4-6-8-10/h2,4-9H,1,3H2
InChIKeyWEFVJZRDTSMEGL-UHFFFAOYSA-N
XLogP2.48
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-phenylbut-3-en-1-imine oxide?
The IUPAC name of N-phenylbut-3-en-1-imine oxide (CID 88839980) is N-phenylbut-3-en-1-imine oxide.
What is the SMILES notation for N-phenylbut-3-en-1-imine oxide?
The canonical SMILES for N-phenylbut-3-en-1-imine oxide is C=CCC=[N+]([O-])c1ccccc1.
What is the InChIKey of N-phenylbut-3-en-1-imine oxide?
The InChIKey is WEFVJZRDTSMEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO/c1-2-3-9-11(12)10-7-5-4-6-8-10/h2,4-9H,1,3H2.
What are the key properties of N-phenylbut-3-en-1-imine oxide?
N-phenylbut-3-en-1-imine oxide has a molecular weight of 161.20 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenylbut-3-en-1-imine oxide is sourced from PubChem (CID 88839980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).