sodium 3-phenoxazin-10-ylpropanoate

C15H12NNaO3 — CID 139603651

IUPACsodium 3-phenoxazin-10-ylpropanoate
SMILESO=C([O-])CCN1c2ccccc2Oc2ccccc21.[Na+]
InChIInChI=1S/C15H13NO3.Na/c17-15(18)9-10-16-11-5-1-3-7-13(11)19-14-8-4-2-6-12(14)16;/h1-8H,9-10H2,(H,17,18);/q;+1/p-1
InChIKeyWLCJJJNZRLCMOK-UHFFFAOYSA-M
MW277.26 g/mol
LogP-0.93
Rot. Bonds3

About sodium 3-phenoxazin-10-ylpropanoate

sodium 3-phenoxazin-10-ylpropanoate (PubChem CID 139603651) has the molecular formula C15H12NNaO3 and a molecular weight of 277.26 g/mol. Its IUPAC name is sodium 3-phenoxazin-10-ylpropanoate.

Molecular Properties

Compound Namesodium 3-phenoxazin-10-ylpropanoate
PubChem CID139603651
Molecular FormulaC15H12NNaO3
Molecular Weight277.26 g/mol
Exact Mass277.07
IUPAC Namesodium 3-phenoxazin-10-ylpropanoate
SMILESO=C([O-])CCN1c2ccccc2Oc2ccccc21.[Na+]
InChIInChI=1S/C15H13NO3.Na/c17-15(18)9-10-16-11-5-1-3-7-13(11)19-14-8-4-2-6-12(14)16;/h1-8H,9-10H2,(H,17,18);/q;+1/p-1
InChIKeyWLCJJJNZRLCMOK-UHFFFAOYSA-M
XLogP-0.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 5-0.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_666_B(3)', 'substructure': 'N/A'}

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Related Compounds

3-(9H-acridin-10-yl)propanoate;methane;tetraethylazanium
CID 159503562
4-(3-oxo-1,4-benzoxazin-4-yl)butanoate
CID 7442942
ethane;10-hexylphenoxazine
CID 143421722
3-[2-[2-[3-(2-hydroxyethyl)-5-oxo-1-propyl-2-sulfanylideneimidazolidin-4-ylidene]ethylidene]-1,3-benzoxazol-3-yl]propanoate
CID 3116942
6-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)hexanoic acid
CID 142782394
N-(6-phenoxazin-10-ylhexyl)-N-phenylaniline
CID 54754280
3-[4-(2-phenoxazin-10-ylethoxy)phenyl]-2-phenoxypropanoate
CID 18172360
(2S)-2-ethoxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoate
CID 59905798
3-[(2Z)-2-(2-phenyliminoethylidene)-1,3-benzoxazol-3-yl]propanoic acid
CID 832838
ethyl 3-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)propanoate
CID 142874027
10-[3-(4-methylpiperazin-1-yl)propyl]phenoxazine
CID 59372977
2-[2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 4087911

Frequently Asked Questions

What is the IUPAC name of sodium 3-phenoxazin-10-ylpropanoate?
The IUPAC name of sodium 3-phenoxazin-10-ylpropanoate (CID 139603651) is sodium 3-phenoxazin-10-ylpropanoate.
What is the SMILES notation for sodium 3-phenoxazin-10-ylpropanoate?
The canonical SMILES for sodium 3-phenoxazin-10-ylpropanoate is O=C([O-])CCN1c2ccccc2Oc2ccccc21.[Na+].
What is the InChIKey of sodium 3-phenoxazin-10-ylpropanoate?
The InChIKey is WLCJJJNZRLCMOK-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H13NO3.Na/c17-15(18)9-10-16-11-5-1-3-7-13(11)19-14-8-4-2-6-12(14)16;/h1-8H,9-10H2,(H,17,18);/q;+1/p-1.
What are the key properties of sodium 3-phenoxazin-10-ylpropanoate?
sodium 3-phenoxazin-10-ylpropanoate has a molecular weight of 277.26 g/mol, XLogP of -0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-phenoxazin-10-ylpropanoate is sourced from PubChem (CID 139603651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).