6-[[1-(diphosphanyl)piperidin-3-ylidene]methyl]-4H-1,4-benzoxazin-3-one

C14H18N2O2P2 — CID 76609180

IUPAC6-[[1-(diphosphanyl)piperidin-3-ylidene]methyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C=C3CCCN(PP)C3)cc2N1
InChIInChI=1S/C14H18N2O2P2/c17-14-9-18-13-4-3-10(7-12(13)15-14)6-11-2-1-5-16(8-11)20-19/h3-4,6-7,20H,1-2,5,8-9,19H2,(H,15,17)
InChIKeyPNJHKQWYSGPKDR-UHFFFAOYSA-N
MW308.26 g/mol
LogP2.88
Rot. Bonds2

About 6-[[1-(diphosphanyl)piperidin-3-ylidene]methyl]-4H-1,4-benzoxazin-3-one

6-[[1-(diphosphanyl)piperidin-3-ylidene]methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 76609180) has the molecular formula C14H18N2O2P2 and a molecular weight of 308.26 g/mol. Its IUPAC name is 6-[[1-(diphosphanyl)piperidin-3-ylidene]methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[[1-(diphosphanyl)piperidin-3-ylidene]methyl]-4H-1,4-benzoxazin-3-one
PubChem CID76609180
Molecular FormulaC14H18N2O2P2
Molecular Weight308.26 g/mol
Exact Mass308.08
IUPAC Name6-[[1-(diphosphanyl)piperidin-3-ylidene]methyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C=C3CCCN(PP)C3)cc2N1
InChIInChI=1S/C14H18N2O2P2/c17-14-9-18-13-4-3-10(7-12(13)15-14)6-11-2-1-5-16(8-11)20-19/h3-4,6-7,20H,1-2,5,8-9,19H2,(H,15,17)
InChIKeyPNJHKQWYSGPKDR-UHFFFAOYSA-N
XLogP2.88
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 87966357
6-phosphanyl-4H-1,4-benzoxazin-3-one
CID 142138259
(3Z)-3-[(8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methylidene]piperidine-1-carboxylic acid
CID 68947740
6-(2,2-diphenylethenyl)-4H-1,4-benzoxazin-3-one
CID 11702621
6-[2-(3-methylphenyl)ethenyl]-4H-1,4-benzoxazin-3-one
CID 68982207
6-[2-(3-fluoro-4-hydroxyphenyl)ethenyl]-4H-1,4-benzoxazin-3-one
CID 68977937
6,7-difluoro-4H-1,4-benzoxazin-3-one
CID 46930344
2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetaldehyde
CID 91313215
6-(2-oxo-2-piperidin-1-ylethyl)-4H-1,4-benzoxazin-3-one
CID 59802876
6-piperazin-1-yl-4H-1,4-benzoxazin-3-one
CID 22326731
6-(azepan-1-ylsulfonyl)-4H-1,4-benzoxazin-3-one
CID 22548236
6-[2-[2,4-bis(trifluoromethyl)phenyl]ethenyl]-4H-1,4-benzoxazin-3-one
CID 76611324

Frequently Asked Questions

What is the IUPAC name of 6-[[1-(diphosphanyl)piperidin-3-ylidene]methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[[1-(diphosphanyl)piperidin-3-ylidene]methyl]-4H-1,4-benzoxazin-3-one (CID 76609180) is 6-[[1-(diphosphanyl)piperidin-3-ylidene]methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[[1-(diphosphanyl)piperidin-3-ylidene]methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[[1-(diphosphanyl)piperidin-3-ylidene]methyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(C=C3CCCN(PP)C3)cc2N1.
What is the InChIKey of 6-[[1-(diphosphanyl)piperidin-3-ylidene]methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is PNJHKQWYSGPKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2P2/c17-14-9-18-13-4-3-10(7-12(13)15-14)6-11-2-1-5-16(8-11)20-19/h3-4,6-7,20H,1-2,5,8-9,19H2,(H,15,17).
What are the key properties of 6-[[1-(diphosphanyl)piperidin-3-ylidene]methyl]-4H-1,4-benzoxazin-3-one?
6-[[1-(diphosphanyl)piperidin-3-ylidene]methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 308.26 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-(diphosphanyl)piperidin-3-ylidene]methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 76609180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).