3-dimethoxyphosphorylaniline

C8H12NO3P — CID 13348403

IUPAC3-dimethoxyphosphorylaniline
SMILESCOP(=O)(OC)c1cccc(N)c1
InChIInChI=1S/C8H12NO3P/c1-11-13(10,12-2)8-5-3-4-7(9)6-8/h3-6H,9H2,1-2H3
InChIKeyPLCZCOABLOVJIX-UHFFFAOYSA-N
MW201.16 g/mol
LogP1.38
Rot. Bonds3

About 3-dimethoxyphosphorylaniline

3-dimethoxyphosphorylaniline (PubChem CID 13348403) has the molecular formula C8H12NO3P and a molecular weight of 201.16 g/mol. Its IUPAC name is 3-dimethoxyphosphorylaniline.

Molecular Properties

Compound Name3-dimethoxyphosphorylaniline
PubChem CID13348403
Molecular FormulaC8H12NO3P
Molecular Weight201.16 g/mol
Exact Mass201.06
IUPAC Name3-dimethoxyphosphorylaniline
SMILESCOP(=O)(OC)c1cccc(N)c1
InChIInChI=1S/C8H12NO3P/c1-11-13(10,12-2)8-5-3-4-7(9)6-8/h3-6H,9H2,1-2H3
InChIKeyPLCZCOABLOVJIX-UHFFFAOYSA-N
XLogP1.38
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.16
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-dimethoxyphosphorylaniline?
The IUPAC name of 3-dimethoxyphosphorylaniline (CID 13348403) is 3-dimethoxyphosphorylaniline.
What is the SMILES notation for 3-dimethoxyphosphorylaniline?
The canonical SMILES for 3-dimethoxyphosphorylaniline is COP(=O)(OC)c1cccc(N)c1.
What is the InChIKey of 3-dimethoxyphosphorylaniline?
The InChIKey is PLCZCOABLOVJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12NO3P/c1-11-13(10,12-2)8-5-3-4-7(9)6-8/h3-6H,9H2,1-2H3.
What are the key properties of 3-dimethoxyphosphorylaniline?
3-dimethoxyphosphorylaniline has a molecular weight of 201.16 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dimethoxyphosphorylaniline is sourced from PubChem (CID 13348403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).