2-methoxy-6-phenyl-6,7-dihydro-3H-1,3,4,5,2λ5-oxatriazaphosphepine 2-oxide

C9H12N3O3P — CID 138969094

IUPAC2-methoxy-6-phenyl-6,7-dihydro-3H-1,3,4,5,2λ5-oxatriazaphosphepine 2-oxide
SMILESCOP1(=O)NN=NC(c2ccccc2)CO1
InChIInChI=1S/C9H12N3O3P/c1-14-16(13)12-11-10-9(7-15-16)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,10,12,13)
InChIKeyMGVUZQDURRZTIT-UHFFFAOYSA-N
MW241.19 g/mol
LogP2.47
Rot. Bonds2

About 2-methoxy-6-phenyl-6,7-dihydro-3H-1,3,4,5,2λ5-oxatriazaphosphepine 2-oxide

2-methoxy-6-phenyl-6,7-dihydro-3H-1,3,4,5,2λ5-oxatriazaphosphepine 2-oxide (PubChem CID 138969094) has the molecular formula C9H12N3O3P and a molecular weight of 241.19 g/mol. Its IUPAC name is 2-methoxy-6-phenyl-6,7-dihydro-3H-1,3,4,5,2λ5-oxatriazaphosphepine 2-oxide.

Molecular Properties

Compound Name2-methoxy-6-phenyl-6,7-dihydro-3H-1,3,4,5,2λ5-oxatriazaphosphepine 2-oxide
PubChem CID138969094
Molecular FormulaC9H12N3O3P
Molecular Weight241.19 g/mol
Exact Mass241.06
IUPAC Name2-methoxy-6-phenyl-6,7-dihydro-3H-1,3,4,5,2λ5-oxatriazaphosphepine 2-oxide
SMILESCOP1(=O)NN=NC(c2ccccc2)CO1
InChIInChI=1S/C9H12N3O3P/c1-14-16(13)12-11-10-9(7-15-16)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,10,12,13)
InChIKeyMGVUZQDURRZTIT-UHFFFAOYSA-N
XLogP2.47
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.19
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[Ethoxy(ethyl)phosphoryl]oxy-1-(4-fluorophenyl)ethanamine
CID 174856915
(1-Azido-2-diethoxyphosphorylethyl)benzene
CID 122374136
2-methoxy-7-phenyl-6,7-dihydro-3H-1,3,4,5,2lambda5-oxatriazaphosphepine 2-oxide
CID 138969093
3-methoxy-4,7-dihydro-1H-2,4,5,6,3lambda5-benzoxatriazaphosphonine 3-oxide
CID 138969847
(4R)-2-methoxy-4-phenyl-2-sulfanylidene-1,3,2lambda5-oxazaphospholidine
CID 14249172
(4S)-2-methoxy-4-phenyl-2-sulfido-1,3,2-oxazaphospholidin-2-ium
CID 101626941
(2-Amino-2-phenylethyl) phosphono hydrogen phosphate
CID 57009133
1-Phenyl-2-phosphorosooxyethanamine
CID 67710785
1-Phenyl-2-phosphorosooxyethanamine;hydrobromide
CID 67710808
(2-Amino-2-phenylethyl) dihydrogen phosphate
CID 126722168
(1-Amino-2-methyl-1-phenylpropan-2-yl)oxy-hydroxy-oxophosphanium
CID 172746552
Bis(2-amino-2-phenylethoxy)-oxophosphanium
CID 174845309

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-phenyl-6,7-dihydro-3H-1,3,4,5,2λ5-oxatriazaphosphepine 2-oxide?
The IUPAC name of 2-methoxy-6-phenyl-6,7-dihydro-3H-1,3,4,5,2λ5-oxatriazaphosphepine 2-oxide (CID 138969094) is 2-methoxy-6-phenyl-6,7-dihydro-3H-1,3,4,5,2λ5-oxatriazaphosphepine 2-oxide.
What is the SMILES notation for 2-methoxy-6-phenyl-6,7-dihydro-3H-1,3,4,5,2λ5-oxatriazaphosphepine 2-oxide?
The canonical SMILES for 2-methoxy-6-phenyl-6,7-dihydro-3H-1,3,4,5,2λ5-oxatriazaphosphepine 2-oxide is COP1(=O)NN=NC(c2ccccc2)CO1.
What is the InChIKey of 2-methoxy-6-phenyl-6,7-dihydro-3H-1,3,4,5,2λ5-oxatriazaphosphepine 2-oxide?
The InChIKey is MGVUZQDURRZTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N3O3P/c1-14-16(13)12-11-10-9(7-15-16)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,10,12,13).
What are the key properties of 2-methoxy-6-phenyl-6,7-dihydro-3H-1,3,4,5,2λ5-oxatriazaphosphepine 2-oxide?
2-methoxy-6-phenyl-6,7-dihydro-3H-1,3,4,5,2λ5-oxatriazaphosphepine 2-oxide has a molecular weight of 241.19 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-phenyl-6,7-dihydro-3H-1,3,4,5,2λ5-oxatriazaphosphepine 2-oxide is sourced from PubChem (CID 138969094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).