N-(3-oxopropyl)-1-phenylmethanimine oxide

C10H11NO2 — CID 134985776

IUPACN-(3-oxopropyl)-1-phenylmethanimine oxide
SMILESO=CCC/[N+]([O-])=C/c1ccccc1
InChIInChI=1S/C10H11NO2/c12-8-4-7-11(13)9-10-5-2-1-3-6-10/h1-3,5-6,8-9H,4,7H2/b11-9-
InChIKeyUGXVZASVQCPDAE-LUAWRHEFSA-N
MW177.20 g/mol
LogP1.20
Rot. Bonds4

About N-(3-oxopropyl)-1-phenylmethanimine oxide

N-(3-oxopropyl)-1-phenylmethanimine oxide (PubChem CID 134985776) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is N-(3-oxopropyl)-1-phenylmethanimine oxide.

Molecular Properties

Compound NameN-(3-oxopropyl)-1-phenylmethanimine oxide
PubChem CID134985776
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC NameN-(3-oxopropyl)-1-phenylmethanimine oxide
SMILESO=CCC/[N+]([O-])=C/c1ccccc1
InChIInChI=1S/C10H11NO2/c12-8-4-7-11(13)9-10-5-2-1-3-6-10/h1-3,5-6,8-9H,4,7H2/b11-9-
InChIKeyUGXVZASVQCPDAE-LUAWRHEFSA-N
XLogP1.20
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-(3-oxopropyl)-1-phenylmethanimine oxide?
The IUPAC name of N-(3-oxopropyl)-1-phenylmethanimine oxide (CID 134985776) is N-(3-oxopropyl)-1-phenylmethanimine oxide.
What is the SMILES notation for N-(3-oxopropyl)-1-phenylmethanimine oxide?
The canonical SMILES for N-(3-oxopropyl)-1-phenylmethanimine oxide is O=CCC/[N+]([O-])=C/c1ccccc1.
What is the InChIKey of N-(3-oxopropyl)-1-phenylmethanimine oxide?
The InChIKey is UGXVZASVQCPDAE-LUAWRHEFSA-N. The full InChI is InChI=1S/C10H11NO2/c12-8-4-7-11(13)9-10-5-2-1-3-6-10/h1-3,5-6,8-9H,4,7H2/b11-9-.
What are the key properties of N-(3-oxopropyl)-1-phenylmethanimine oxide?
N-(3-oxopropyl)-1-phenylmethanimine oxide has a molecular weight of 177.20 g/mol, XLogP of 1.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-oxopropyl)-1-phenylmethanimine oxide is sourced from PubChem (CID 134985776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).