2-chloro-N'-diethoxyphosphorylbenzenecarboximidamide

C11H16ClN2O3P — CID 165350563

IUPAC2-chloro-N'-diethoxyphosphorylbenzenecarboximidamide
SMILESCCOP(=O)(/N=C(\N)c1ccccc1Cl)OCC
InChIInChI=1S/C11H16ClN2O3P/c1-3-16-18(15,17-4-2)14-11(13)9-7-5-6-8-10(9)12/h5-8H,3-4H2,1-2H3,(H2,13,14,15)
InChIKeyKMIZKPNJFMDXRS-UHFFFAOYSA-N
MW290.69 g/mol
LogP3.23
Rot. Bonds6

About 2-chloro-N'-diethoxyphosphorylbenzenecarboximidamide

2-chloro-N'-diethoxyphosphorylbenzenecarboximidamide (PubChem CID 165350563) has the molecular formula C11H16ClN2O3P and a molecular weight of 290.69 g/mol. Its IUPAC name is 2-chloro-N'-diethoxyphosphorylbenzenecarboximidamide.

Molecular Properties

Compound Name2-chloro-N'-diethoxyphosphorylbenzenecarboximidamide
PubChem CID165350563
Molecular FormulaC11H16ClN2O3P
Molecular Weight290.69 g/mol
Exact Mass290.06
IUPAC Name2-chloro-N'-diethoxyphosphorylbenzenecarboximidamide
SMILESCCOP(=O)(/N=C(\N)c1ccccc1Cl)OCC
InChIInChI=1S/C11H16ClN2O3P/c1-3-16-18(15,17-4-2)14-11(13)9-7-5-6-8-10(9)12/h5-8H,3-4H2,1-2H3,(H2,13,14,15)
InChIKeyKMIZKPNJFMDXRS-UHFFFAOYSA-N
XLogP3.23
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.69
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-diethoxyphosphorylbenzenecarboximidamide?
The IUPAC name of 2-chloro-N'-diethoxyphosphorylbenzenecarboximidamide (CID 165350563) is 2-chloro-N'-diethoxyphosphorylbenzenecarboximidamide.
What is the SMILES notation for 2-chloro-N'-diethoxyphosphorylbenzenecarboximidamide?
The canonical SMILES for 2-chloro-N'-diethoxyphosphorylbenzenecarboximidamide is CCOP(=O)(/N=C(\N)c1ccccc1Cl)OCC.
What is the InChIKey of 2-chloro-N'-diethoxyphosphorylbenzenecarboximidamide?
The InChIKey is KMIZKPNJFMDXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN2O3P/c1-3-16-18(15,17-4-2)14-11(13)9-7-5-6-8-10(9)12/h5-8H,3-4H2,1-2H3,(H2,13,14,15).
What are the key properties of 2-chloro-N'-diethoxyphosphorylbenzenecarboximidamide?
2-chloro-N'-diethoxyphosphorylbenzenecarboximidamide has a molecular weight of 290.69 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-diethoxyphosphorylbenzenecarboximidamide is sourced from PubChem (CID 165350563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).