3-methoxy-4,5-dihydro-1H-2,4,3λ5-benzoxazaphosphepine 3-oxide

C9H12NO3P — CID 138969715

IUPAC3-methoxy-4,5-dihydro-1H-2,4,3λ5-benzoxazaphosphepine 3-oxide
SMILESCOP1(=O)NCc2ccccc2CO1
InChIInChI=1S/C9H12NO3P/c1-12-14(11)10-6-8-4-2-3-5-9(8)7-13-14/h2-5H,6-7H2,1H3,(H,10,11)
InChIKeyAHQNKVWBKUQNML-UHFFFAOYSA-N
MW213.17 g/mol
LogP2.06
Rot. Bonds1

About 3-methoxy-4,5-dihydro-1H-2,4,3λ5-benzoxazaphosphepine 3-oxide

3-methoxy-4,5-dihydro-1H-2,4,3λ5-benzoxazaphosphepine 3-oxide (PubChem CID 138969715) has the molecular formula C9H12NO3P and a molecular weight of 213.17 g/mol. Its IUPAC name is 3-methoxy-4,5-dihydro-1H-2,4,3λ5-benzoxazaphosphepine 3-oxide.

Molecular Properties

Compound Name3-methoxy-4,5-dihydro-1H-2,4,3λ5-benzoxazaphosphepine 3-oxide
PubChem CID138969715
Molecular FormulaC9H12NO3P
Molecular Weight213.17 g/mol
Exact Mass213.06
IUPAC Name3-methoxy-4,5-dihydro-1H-2,4,3λ5-benzoxazaphosphepine 3-oxide
SMILESCOP1(=O)NCc2ccccc2CO1
InChIInChI=1S/C9H12NO3P/c1-12-14(11)10-6-8-4-2-3-5-9(8)7-13-14/h2-5H,6-7H2,1H3,(H,10,11)
InChIKeyAHQNKVWBKUQNML-UHFFFAOYSA-N
XLogP2.06
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.17
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-methoxy-4,5-dihydro-1H-2,4,3λ5-benzoxazaphosphepine 3-oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4,5-dihydro-1H-2,4,3λ5-benzoxazaphosphepine 3-oxide?
The IUPAC name of 3-methoxy-4,5-dihydro-1H-2,4,3λ5-benzoxazaphosphepine 3-oxide (CID 138969715) is 3-methoxy-4,5-dihydro-1H-2,4,3λ5-benzoxazaphosphepine 3-oxide.
What is the SMILES notation for 3-methoxy-4,5-dihydro-1H-2,4,3λ5-benzoxazaphosphepine 3-oxide?
The canonical SMILES for 3-methoxy-4,5-dihydro-1H-2,4,3λ5-benzoxazaphosphepine 3-oxide is COP1(=O)NCc2ccccc2CO1.
What is the InChIKey of 3-methoxy-4,5-dihydro-1H-2,4,3λ5-benzoxazaphosphepine 3-oxide?
The InChIKey is AHQNKVWBKUQNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12NO3P/c1-12-14(11)10-6-8-4-2-3-5-9(8)7-13-14/h2-5H,6-7H2,1H3,(H,10,11).
What are the key properties of 3-methoxy-4,5-dihydro-1H-2,4,3λ5-benzoxazaphosphepine 3-oxide?
3-methoxy-4,5-dihydro-1H-2,4,3λ5-benzoxazaphosphepine 3-oxide has a molecular weight of 213.17 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4,5-dihydro-1H-2,4,3λ5-benzoxazaphosphepine 3-oxide is sourced from PubChem (CID 138969715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).