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

C12H15NO3 — CID 98535720

IUPACN-(3-ethoxy-3-oxopropyl)-1-phenylmethanimine oxide
SMILESCCOC(=O)CC/[N+]([O-])=C\c1ccccc1
InChIInChI=1S/C12H15NO3/c1-2-16-12(14)8-9-13(15)10-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3/b13-10+
InChIKeyYVMIJWQGWCNHKP-JLHYYAGUSA-N
MW221.26 g/mol
LogP1.57
Rot. Bonds5

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

N-(3-ethoxy-3-oxopropyl)-1-phenylmethanimine oxide (PubChem CID 98535720) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is N-(3-ethoxy-3-oxopropyl)-1-phenylmethanimine oxide.

Molecular Properties

Compound NameN-(3-ethoxy-3-oxopropyl)-1-phenylmethanimine oxide
PubChem CID98535720
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC NameN-(3-ethoxy-3-oxopropyl)-1-phenylmethanimine oxide
SMILESCCOC(=O)CC/[N+]([O-])=C\c1ccccc1
InChIInChI=1S/C12H15NO3/c1-2-16-12(14)8-9-13(15)10-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3/b13-10+
InChIKeyYVMIJWQGWCNHKP-JLHYYAGUSA-N
XLogP1.57
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.57
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'}

Analyze N-(3-ethoxy-3-oxopropyl)-1-phenylmethanimine oxide with MolForge

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

Launch Full Analysis

Related Compounds

N-(2-ethoxy-2-oxoethyl)-1-phenylmethanimine oxide
CID 6111601
N-[3-[[6-[3-[(E)-benzylidene(oxido)azaniumyl]propanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-3-oxopropyl]-1-phenylmethanimine oxide
CID 177401928
ethyl 3-anilinopropanoate
CID 10910393
ethyl 3-phenoxypropanoate;hydrochloride
CID 172712926
ethyl (E)-7-phenylhept-6-enoate
CID 134964924
1-phenyl-N-(2-phenylethyl)methanimine oxide
CID 86223025
ethyl butanoate;phthalic acid
CID 175043682
ethyl (E)-8-phenyloct-7-enoate
CID 139263664
ethyl 3-phenylpropanoate;propanal
CID 90891703
ethyl 3-[methyl-[(2-nitrophenyl)methyl]amino]propanoate
CID 61372410
ethyl acetate;stilbene
CID 159556390
ethyl carbamate;stilbene
CID 175156091

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxy-3-oxopropyl)-1-phenylmethanimine oxide?
The IUPAC name of N-(3-ethoxy-3-oxopropyl)-1-phenylmethanimine oxide (CID 98535720) is N-(3-ethoxy-3-oxopropyl)-1-phenylmethanimine oxide.
What is the SMILES notation for N-(3-ethoxy-3-oxopropyl)-1-phenylmethanimine oxide?
The canonical SMILES for N-(3-ethoxy-3-oxopropyl)-1-phenylmethanimine oxide is CCOC(=O)CC/[N+]([O-])=C\c1ccccc1.
What is the InChIKey of N-(3-ethoxy-3-oxopropyl)-1-phenylmethanimine oxide?
The InChIKey is YVMIJWQGWCNHKP-JLHYYAGUSA-N. The full InChI is InChI=1S/C12H15NO3/c1-2-16-12(14)8-9-13(15)10-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3/b13-10+.
What are the key properties of N-(3-ethoxy-3-oxopropyl)-1-phenylmethanimine oxide?
N-(3-ethoxy-3-oxopropyl)-1-phenylmethanimine oxide has a molecular weight of 221.26 g/mol, XLogP of 1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxy-3-oxopropyl)-1-phenylmethanimine oxide is sourced from PubChem (CID 98535720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).