[[4-(2-ethoxy-2-oxoethoxy)-3-methoxy-5-nitrophenyl]-hydroxymethyl]-hydroxy-oxophosphanium

C12H15NO9P+ — CID 154463585

IUPAC[[4-(2-ethoxy-2-oxoethoxy)-3-methoxy-5-nitrophenyl]-hydroxymethyl]-hydroxy-oxophosphanium
SMILESCCOC(=O)COc1c(OC)cc(C(O)[P+](=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14NO9P/c1-3-21-10(14)6-22-11-8(13(16)17)4-7(5-9(11)20-2)12(15)23(18)19/h4-5,12,15H,3,6H2,1-2H3/p+1
InChIKeyDTMZASFOYQKCTQ-UHFFFAOYSA-O
MW348.22 g/mol
LogP1.27
Rot. Bonds8

About [[4-(2-ethoxy-2-oxoethoxy)-3-methoxy-5-nitrophenyl]-hydroxymethyl]-hydroxy-oxophosphanium

[[4-(2-ethoxy-2-oxoethoxy)-3-methoxy-5-nitrophenyl]-hydroxymethyl]-hydroxy-oxophosphanium (PubChem CID 154463585) has the molecular formula C12H15NO9P+ and a molecular weight of 348.22 g/mol. Its IUPAC name is [[4-(2-ethoxy-2-oxoethoxy)-3-methoxy-5-nitrophenyl]-hydroxymethyl]-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[[4-(2-ethoxy-2-oxoethoxy)-3-methoxy-5-nitrophenyl]-hydroxymethyl]-hydroxy-oxophosphanium
PubChem CID154463585
Molecular FormulaC12H15NO9P+
Molecular Weight348.22 g/mol
Exact Mass348.05
IUPAC Name[[4-(2-ethoxy-2-oxoethoxy)-3-methoxy-5-nitrophenyl]-hydroxymethyl]-hydroxy-oxophosphanium
SMILESCCOC(=O)COc1c(OC)cc(C(O)[P+](=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14NO9P/c1-3-21-10(14)6-22-11-8(13(16)17)4-7(5-9(11)20-2)12(15)23(18)19/h4-5,12,15H,3,6H2,1-2H3/p+1
InChIKeyDTMZASFOYQKCTQ-UHFFFAOYSA-O
XLogP1.27
TPSA145.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.22
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(S)-[4-(2-ethoxy-2-oxoethoxy)-3-methoxy-5-nitrophenyl]-hydroxymethyl]-[4-oxo-4-(phenylmethoxycarbonylaminomethoxy)butyl]phosphinic acid
CID 140638841
ethyl 2-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]acetate
CID 104890822
2-amino-1-(3,4-dimethoxy-5-nitrophenyl)ethanol
CID 116987737
[[3-(2-ethoxy-2-oxoethoxy)phenyl]-hydroxymethyl]-hydroxy-oxophosphanium
CID 154463591
ethyl 2-(4-iodo-2,6-dimethoxyphenoxy)acetate
CID 22485514
5-amino-2-(2-ethoxy-2-oxoethoxy)-3-nitrobenzoic acid
CID 139653226
ethyl 2-(2-bromo-4-fluoro-6-nitrophenoxy)acetate
CID 43092999
1-(4-ethoxy-3-methoxy-5-nitrophenyl)propan-1-one
CID 112720297
ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-5-(hydroxymethyl)-4-nitrophenoxy]acetate
CID 23523591
ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate
CID 12678067
5-(dimethoxymethyl)-1,2-dimethoxy-3-nitrobenzene
CID 118565953
ethyl 2-[5-(bromomethyl)-2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate
CID 23523593

Frequently Asked Questions

What is the IUPAC name of [[4-(2-ethoxy-2-oxoethoxy)-3-methoxy-5-nitrophenyl]-hydroxymethyl]-hydroxy-oxophosphanium?
The IUPAC name of [[4-(2-ethoxy-2-oxoethoxy)-3-methoxy-5-nitrophenyl]-hydroxymethyl]-hydroxy-oxophosphanium (CID 154463585) is [[4-(2-ethoxy-2-oxoethoxy)-3-methoxy-5-nitrophenyl]-hydroxymethyl]-hydroxy-oxophosphanium.
What is the SMILES notation for [[4-(2-ethoxy-2-oxoethoxy)-3-methoxy-5-nitrophenyl]-hydroxymethyl]-hydroxy-oxophosphanium?
The canonical SMILES for [[4-(2-ethoxy-2-oxoethoxy)-3-methoxy-5-nitrophenyl]-hydroxymethyl]-hydroxy-oxophosphanium is CCOC(=O)COc1c(OC)cc(C(O)[P+](=O)O)cc1[N+](=O)[O-].
What is the InChIKey of [[4-(2-ethoxy-2-oxoethoxy)-3-methoxy-5-nitrophenyl]-hydroxymethyl]-hydroxy-oxophosphanium?
The InChIKey is DTMZASFOYQKCTQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H14NO9P/c1-3-21-10(14)6-22-11-8(13(16)17)4-7(5-9(11)20-2)12(15)23(18)19/h4-5,12,15H,3,6H2,1-2H3/p+1.
What are the key properties of [[4-(2-ethoxy-2-oxoethoxy)-3-methoxy-5-nitrophenyl]-hydroxymethyl]-hydroxy-oxophosphanium?
[[4-(2-ethoxy-2-oxoethoxy)-3-methoxy-5-nitrophenyl]-hydroxymethyl]-hydroxy-oxophosphanium has a molecular weight of 348.22 g/mol, XLogP of 1.27, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(2-ethoxy-2-oxoethoxy)-3-methoxy-5-nitrophenyl]-hydroxymethyl]-hydroxy-oxophosphanium is sourced from PubChem (CID 154463585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).