2-ethyl-1,4-dihydro-3,1,2λ5-benzoxazaphosphinine 2-oxide

C9H12NO2P — CID 89069733

IUPAC2-ethyl-1,4-dihydro-3,1,2λ5-benzoxazaphosphinine 2-oxide
SMILESCCP1(=O)Nc2ccccc2CO1
InChIInChI=1S/C9H12NO2P/c1-2-13(11)10-9-6-4-3-5-8(9)7-12-13/h3-6H,2,7H2,1H3,(H,10,11)
InChIKeyDCNHFMHRAWVPIX-UHFFFAOYSA-N
MW197.17 g/mol
LogP2.84
Rot. Bonds1

About 2-ethyl-1,4-dihydro-3,1,2λ5-benzoxazaphosphinine 2-oxide

2-ethyl-1,4-dihydro-3,1,2λ5-benzoxazaphosphinine 2-oxide (PubChem CID 89069733) has the molecular formula C9H12NO2P and a molecular weight of 197.17 g/mol. Its IUPAC name is 2-ethyl-1,4-dihydro-3,1,2λ5-benzoxazaphosphinine 2-oxide.

Molecular Properties

Compound Name2-ethyl-1,4-dihydro-3,1,2λ5-benzoxazaphosphinine 2-oxide
PubChem CID89069733
Molecular FormulaC9H12NO2P
Molecular Weight197.17 g/mol
Exact Mass197.06
IUPAC Name2-ethyl-1,4-dihydro-3,1,2λ5-benzoxazaphosphinine 2-oxide
SMILESCCP1(=O)Nc2ccccc2CO1
InChIInChI=1S/C9H12NO2P/c1-2-13(11)10-9-6-4-3-5-8(9)7-12-13/h3-6H,2,7H2,1H3,(H,10,11)
InChIKeyDCNHFMHRAWVPIX-UHFFFAOYSA-N
XLogP2.84
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.17
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1,4-dihydro-3,1,2λ5-benzoxazaphosphinine 2-oxide?
The IUPAC name of 2-ethyl-1,4-dihydro-3,1,2λ5-benzoxazaphosphinine 2-oxide (CID 89069733) is 2-ethyl-1,4-dihydro-3,1,2λ5-benzoxazaphosphinine 2-oxide.
What is the SMILES notation for 2-ethyl-1,4-dihydro-3,1,2λ5-benzoxazaphosphinine 2-oxide?
The canonical SMILES for 2-ethyl-1,4-dihydro-3,1,2λ5-benzoxazaphosphinine 2-oxide is CCP1(=O)Nc2ccccc2CO1.
What is the InChIKey of 2-ethyl-1,4-dihydro-3,1,2λ5-benzoxazaphosphinine 2-oxide?
The InChIKey is DCNHFMHRAWVPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12NO2P/c1-2-13(11)10-9-6-4-3-5-8(9)7-12-13/h3-6H,2,7H2,1H3,(H,10,11).
What are the key properties of 2-ethyl-1,4-dihydro-3,1,2λ5-benzoxazaphosphinine 2-oxide?
2-ethyl-1,4-dihydro-3,1,2λ5-benzoxazaphosphinine 2-oxide has a molecular weight of 197.17 g/mol, XLogP of 2.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1,4-dihydro-3,1,2λ5-benzoxazaphosphinine 2-oxide is sourced from PubChem (CID 89069733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).