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

C9H12N3O3P — CID 138969847

IUPAC3-methoxy-4,7-dihydro-1H-2,4,5,6,3λ5-benzoxatriazaphosphonine 3-oxide
SMILESCOP1(=O)N/N=N\Cc2ccccc2CO1
InChIInChI=1S/C9H12N3O3P/c1-14-16(13)12-11-10-6-8-4-2-3-5-9(8)7-15-16/h2-5H,6-7H2,1H3,(H,10,12,13)
InChIKeyGUTVYYBCSUKVCH-UHFFFAOYSA-N
MW241.19 g/mol
LogP2.43
Rot. Bonds1

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

3-methoxy-4,7-dihydro-1H-2,4,5,6,3λ5-benzoxatriazaphosphonine 3-oxide (PubChem CID 138969847) has the molecular formula C9H12N3O3P and a molecular weight of 241.19 g/mol. Its IUPAC name is 3-methoxy-4,7-dihydro-1H-2,4,5,6,3λ5-benzoxatriazaphosphonine 3-oxide.

Molecular Properties

Compound Name3-methoxy-4,7-dihydro-1H-2,4,5,6,3λ5-benzoxatriazaphosphonine 3-oxide
PubChem CID138969847
Molecular FormulaC9H12N3O3P
Molecular Weight241.19 g/mol
Exact Mass241.06
IUPAC Name3-methoxy-4,7-dihydro-1H-2,4,5,6,3λ5-benzoxatriazaphosphonine 3-oxide
SMILESCOP1(=O)N/N=N\Cc2ccccc2CO1
InChIInChI=1S/C9H12N3O3P/c1-14-16(13)12-11-10-6-8-4-2-3-5-9(8)7-15-16/h2-5H,6-7H2,1H3,(H,10,12,13)
InChIKeyGUTVYYBCSUKVCH-UHFFFAOYSA-N
XLogP2.43
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.19
LogP ≤ 52.43
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-methoxy-7-phenyl-6,7-dihydro-3H-1,3,4,5,2lambda5-oxatriazaphosphepine 2-oxide
CID 138969093
2-methoxy-6-phenyl-6,7-dihydro-3H-1,3,4,5,2lambda5-oxatriazaphosphepine 2-oxide
CID 138969094
[2-(Azidomethyl)phenyl]methyl dibenzyl phosphate
CID 138969268
3-phenylmethoxy-4,5-dihydro-1H-2,4,3lambda5-benzoxazaphosphepine 3-oxide
CID 138969532
3-methoxy-4,5-dihydro-1H-2,4,3lambda5-benzoxazaphosphepine 3-oxide
CID 138969715
Azido-(2-ethenylphenyl)methanolate
CID 138980156
1-Methyl-1-[[2-(phosphanyloxymethyl)phenyl]methyl]hydrazine
CID 58168685
[Azido(phenyl)methyl] dihydrogen phosphate
CID 90910738
Ethane;1-methyl-1-[[2-(phosphanyloxymethyl)phenyl]methyl]hydrazine
CID 123209236
O-[(benzylamino)-[(2-methylphenyl)methoxy]phosphoryl]hydroxylamine
CID 123496657
N-[aminomethyl-[(2-methylphenyl)methoxy]phosphoryl]-1-phenylmethanamine
CID 123805568
N-benzyl-[(2-methylphenyl)methoxy]phosphonamidous acid
CID 144413387

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4,7-dihydro-1H-2,4,5,6,3λ5-benzoxatriazaphosphonine 3-oxide?
The IUPAC name of 3-methoxy-4,7-dihydro-1H-2,4,5,6,3λ5-benzoxatriazaphosphonine 3-oxide (CID 138969847) is 3-methoxy-4,7-dihydro-1H-2,4,5,6,3λ5-benzoxatriazaphosphonine 3-oxide.
What is the SMILES notation for 3-methoxy-4,7-dihydro-1H-2,4,5,6,3λ5-benzoxatriazaphosphonine 3-oxide?
The canonical SMILES for 3-methoxy-4,7-dihydro-1H-2,4,5,6,3λ5-benzoxatriazaphosphonine 3-oxide is COP1(=O)N/N=N\Cc2ccccc2CO1.
What is the InChIKey of 3-methoxy-4,7-dihydro-1H-2,4,5,6,3λ5-benzoxatriazaphosphonine 3-oxide?
The InChIKey is GUTVYYBCSUKVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N3O3P/c1-14-16(13)12-11-10-6-8-4-2-3-5-9(8)7-15-16/h2-5H,6-7H2,1H3,(H,10,12,13).
What are the key properties of 3-methoxy-4,7-dihydro-1H-2,4,5,6,3λ5-benzoxatriazaphosphonine 3-oxide?
3-methoxy-4,7-dihydro-1H-2,4,5,6,3λ5-benzoxatriazaphosphonine 3-oxide has a molecular weight of 241.19 g/mol, XLogP of 2.43, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4,7-dihydro-1H-2,4,5,6,3λ5-benzoxatriazaphosphonine 3-oxide is sourced from PubChem (CID 138969847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).