6-chloro-3-diethoxyphosphoryl-2-phenylindazole

C17H18ClN2O3P — CID 167433131

IUPAC6-chloro-3-diethoxyphosphoryl-2-phenylindazole
SMILESCCOP(=O)(OCC)c1c2ccc(Cl)cc2nn1-c1ccccc1
InChIInChI=1S/C17H18ClN2O3P/c1-3-22-24(21,23-4-2)17-15-11-10-13(18)12-16(15)19-20(17)14-8-6-5-7-9-14/h5-12H,3-4H2,1-2H3
InChIKeyIQENIMJVDDTION-UHFFFAOYSA-N
MW364.77 g/mol
LogP4.57
Rot. Bonds6

About 6-chloro-3-diethoxyphosphoryl-2-phenylindazole

6-chloro-3-diethoxyphosphoryl-2-phenylindazole (PubChem CID 167433131) has the molecular formula C17H18ClN2O3P and a molecular weight of 364.77 g/mol. Its IUPAC name is 6-chloro-3-diethoxyphosphoryl-2-phenylindazole.

Molecular Properties

Compound Name6-chloro-3-diethoxyphosphoryl-2-phenylindazole
PubChem CID167433131
Molecular FormulaC17H18ClN2O3P
Molecular Weight364.77 g/mol
Exact Mass364.07
IUPAC Name6-chloro-3-diethoxyphosphoryl-2-phenylindazole
SMILESCCOP(=O)(OCC)c1c2ccc(Cl)cc2nn1-c1ccccc1
InChIInChI=1S/C17H18ClN2O3P/c1-3-22-24(21,23-4-2)17-15-11-10-13(18)12-16(15)19-20(17)14-8-6-5-7-9-14/h5-12H,3-4H2,1-2H3
InChIKeyIQENIMJVDDTION-UHFFFAOYSA-N
XLogP4.57
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.77
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-diethoxyphosphoryl-2-phenylindazole?
The IUPAC name of 6-chloro-3-diethoxyphosphoryl-2-phenylindazole (CID 167433131) is 6-chloro-3-diethoxyphosphoryl-2-phenylindazole.
What is the SMILES notation for 6-chloro-3-diethoxyphosphoryl-2-phenylindazole?
The canonical SMILES for 6-chloro-3-diethoxyphosphoryl-2-phenylindazole is CCOP(=O)(OCC)c1c2ccc(Cl)cc2nn1-c1ccccc1.
What is the InChIKey of 6-chloro-3-diethoxyphosphoryl-2-phenylindazole?
The InChIKey is IQENIMJVDDTION-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN2O3P/c1-3-22-24(21,23-4-2)17-15-11-10-13(18)12-16(15)19-20(17)14-8-6-5-7-9-14/h5-12H,3-4H2,1-2H3.
What are the key properties of 6-chloro-3-diethoxyphosphoryl-2-phenylindazole?
6-chloro-3-diethoxyphosphoryl-2-phenylindazole has a molecular weight of 364.77 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-diethoxyphosphoryl-2-phenylindazole is sourced from PubChem (CID 167433131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).