N-(1-diethoxyphosphoryl-2-ethenylcyclopropyl)-1-phenylmethanimine

C16H22NO3P — CID 72524248

IUPACN-(1-diethoxyphosphoryl-2-ethenylcyclopropyl)-1-phenylmethanimine
SMILESC=CC1CC1(N=Cc1ccccc1)P(=O)(OCC)OCC
InChIInChI=1S/C16H22NO3P/c1-4-15-12-16(15,21(18,19-5-2)20-6-3)17-13-14-10-8-7-9-11-14/h4,7-11,13,15H,1,5-6,12H2,2-3H3
InChIKeySMSZZSCGROBRGP-UHFFFAOYSA-N
MW307.33 g/mol
LogP4.27
Rot. Bonds8

About N-(1-diethoxyphosphoryl-2-ethenylcyclopropyl)-1-phenylmethanimine

N-(1-diethoxyphosphoryl-2-ethenylcyclopropyl)-1-phenylmethanimine (PubChem CID 72524248) has the molecular formula C16H22NO3P and a molecular weight of 307.33 g/mol. Its IUPAC name is N-(1-diethoxyphosphoryl-2-ethenylcyclopropyl)-1-phenylmethanimine.

Molecular Properties

Compound NameN-(1-diethoxyphosphoryl-2-ethenylcyclopropyl)-1-phenylmethanimine
PubChem CID72524248
Molecular FormulaC16H22NO3P
Molecular Weight307.33 g/mol
Exact Mass307.13
IUPAC NameN-(1-diethoxyphosphoryl-2-ethenylcyclopropyl)-1-phenylmethanimine
SMILESC=CC1CC1(N=Cc1ccccc1)P(=O)(OCC)OCC
InChIInChI=1S/C16H22NO3P/c1-4-15-12-16(15,21(18,19-5-2)20-6-3)17-13-14-10-8-7-9-11-14/h4,7-11,13,15H,1,5-6,12H2,2-3H3
InChIKeySMSZZSCGROBRGP-UHFFFAOYSA-N
XLogP4.27
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze N-(1-diethoxyphosphoryl-2-ethenylcyclopropyl)-1-phenylmethanimine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1-diethoxyphosphoryl-2-ethenylcyclopropyl)-1-phenylmethanimine?
The IUPAC name of N-(1-diethoxyphosphoryl-2-ethenylcyclopropyl)-1-phenylmethanimine (CID 72524248) is N-(1-diethoxyphosphoryl-2-ethenylcyclopropyl)-1-phenylmethanimine.
What is the SMILES notation for N-(1-diethoxyphosphoryl-2-ethenylcyclopropyl)-1-phenylmethanimine?
The canonical SMILES for N-(1-diethoxyphosphoryl-2-ethenylcyclopropyl)-1-phenylmethanimine is C=CC1CC1(N=Cc1ccccc1)P(=O)(OCC)OCC.
What is the InChIKey of N-(1-diethoxyphosphoryl-2-ethenylcyclopropyl)-1-phenylmethanimine?
The InChIKey is SMSZZSCGROBRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22NO3P/c1-4-15-12-16(15,21(18,19-5-2)20-6-3)17-13-14-10-8-7-9-11-14/h4,7-11,13,15H,1,5-6,12H2,2-3H3.
What are the key properties of N-(1-diethoxyphosphoryl-2-ethenylcyclopropyl)-1-phenylmethanimine?
N-(1-diethoxyphosphoryl-2-ethenylcyclopropyl)-1-phenylmethanimine has a molecular weight of 307.33 g/mol, XLogP of 4.27, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-diethoxyphosphoryl-2-ethenylcyclopropyl)-1-phenylmethanimine is sourced from PubChem (CID 72524248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).