6-phosphanyl-4H-1,4-benzoxazin-3-one

C8H8NO2P — CID 142138259

IUPAC6-phosphanyl-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(P)cc2N1
InChIInChI=1S/C8H8NO2P/c10-8-4-11-7-2-1-5(12)3-6(7)9-8/h1-3H,4,12H2,(H,9,10)
InChIKeyUPCKCXROUPOQDZ-UHFFFAOYSA-N
MW181.13 g/mol
LogP0.52
Rot. Bonds

About 6-phosphanyl-4H-1,4-benzoxazin-3-one

6-phosphanyl-4H-1,4-benzoxazin-3-one (PubChem CID 142138259) has the molecular formula C8H8NO2P and a molecular weight of 181.13 g/mol. Its IUPAC name is 6-phosphanyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-phosphanyl-4H-1,4-benzoxazin-3-one
PubChem CID142138259
Molecular FormulaC8H8NO2P
Molecular Weight181.13 g/mol
Exact Mass181.03
IUPAC Name6-phosphanyl-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(P)cc2N1
InChIInChI=1S/C8H8NO2P/c10-8-4-11-7-2-1-5(12)3-6(7)9-8/h1-3H,4,12H2,(H,9,10)
InChIKeyUPCKCXROUPOQDZ-UHFFFAOYSA-N
XLogP0.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.13
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetaldehyde
CID 91313215
(3-oxo-4H-1,4-benzoxazin-6-yl)boronic acid
CID 57415809
fluoromethane;6-methyl-4H-1,4-benzoxazin-3-one
CID 143760014
6-(chloromethyl)-4H-1,4-benzoxazin-3-one
CID 43121482
6-methoxy-4H-1,4-benzoxazin-3-one
CID 13204952
6-[chloro(dimethylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 116915239
6-(1,1-difluoroethyl)-4H-1,4-benzoxazin-3-one
CID 84679492
6-[(1R)-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 47003494
6-[amino(bromo)methyl]-4H-1,4-benzoxazin-3-one
CID 116947633
6-[2-chloroethyl(methyl)amino]-4H-1,4-benzoxazin-3-one
CID 115214737
6-(1-benzofuran-5-yl)-4H-1,4-benzoxazin-3-one
CID 11514498
6-(2,2-dimethylpropyl)-4H-1,4-benzoxazin-3-one
CID 59743795

Frequently Asked Questions

What is the IUPAC name of 6-phosphanyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-phosphanyl-4H-1,4-benzoxazin-3-one (CID 142138259) is 6-phosphanyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-phosphanyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-phosphanyl-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(P)cc2N1.
What is the InChIKey of 6-phosphanyl-4H-1,4-benzoxazin-3-one?
The InChIKey is UPCKCXROUPOQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8NO2P/c10-8-4-11-7-2-1-5(12)3-6(7)9-8/h1-3H,4,12H2,(H,9,10).
What are the key properties of 6-phosphanyl-4H-1,4-benzoxazin-3-one?
6-phosphanyl-4H-1,4-benzoxazin-3-one has a molecular weight of 181.13 g/mol, XLogP of 0.52, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phosphanyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 142138259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).