(4-bromophenoxy)-oxo-(2-oxoethylamino)phosphanium;methoxymethane;propane

C13H22BrNO4P+ — CID 145486977

IUPAC(4-bromophenoxy)-oxo-(2-oxoethylamino)phosphanium;methoxymethane;propane
SMILESCCC.COC.O=CCN[P+](=O)Oc1ccc(Br)cc1
InChIInChI=1S/C8H8BrNO3P.C3H8.C2H6O/c9-7-1-3-8(4-2-7)13-14(12)10-5-6-11;2*1-3-2/h1-4,6H,5H2,(H,10,12);3H2,1-2H3;1-2H3/q+1;;
InChIKeyZXIVNLWLYJZEGL-UHFFFAOYSA-N
MW367.20 g/mol
LogP3.95
Rot. Bonds5

About (4-bromophenoxy)-oxo-(2-oxoethylamino)phosphanium;methoxymethane;propane

(4-bromophenoxy)-oxo-(2-oxoethylamino)phosphanium;methoxymethane;propane (PubChem CID 145486977) has the molecular formula C13H22BrNO4P+ and a molecular weight of 367.20 g/mol. Its IUPAC name is (4-bromophenoxy)-oxo-(2-oxoethylamino)phosphanium;methoxymethane;propane.

Molecular Properties

Compound Name(4-bromophenoxy)-oxo-(2-oxoethylamino)phosphanium;methoxymethane;propane
PubChem CID145486977
Molecular FormulaC13H22BrNO4P+
Molecular Weight367.20 g/mol
Exact Mass366.05
IUPAC Name(4-bromophenoxy)-oxo-(2-oxoethylamino)phosphanium;methoxymethane;propane
SMILESCCC.COC.O=CCN[P+](=O)Oc1ccc(Br)cc1
InChIInChI=1S/C8H8BrNO3P.C3H8.C2H6O/c9-7-1-3-8(4-2-7)13-14(12)10-5-6-11;2*1-3-2/h1-4,6H,5H2,(H,10,12);3H2,1-2H3;1-2H3/q+1;;
InChIKeyZXIVNLWLYJZEGL-UHFFFAOYSA-N
XLogP3.95
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.20
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 90160123
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(4-bromophenyl) ethanesulfonate
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CID 5438972
2-[(R)-(4-bromophenyl)sulfinyl]-N-(4-methoxyphenyl)acetamide
CID 40525367
(4-bromophenyl) hypoiodite
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methyl 3-amino-2-(4-bromophenoxy)propanoate
CID 110209426
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CID 106328670
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CID 94842128

Frequently Asked Questions

What is the IUPAC name of (4-bromophenoxy)-oxo-(2-oxoethylamino)phosphanium;methoxymethane;propane?
The IUPAC name of (4-bromophenoxy)-oxo-(2-oxoethylamino)phosphanium;methoxymethane;propane (CID 145486977) is (4-bromophenoxy)-oxo-(2-oxoethylamino)phosphanium;methoxymethane;propane.
What is the SMILES notation for (4-bromophenoxy)-oxo-(2-oxoethylamino)phosphanium;methoxymethane;propane?
The canonical SMILES for (4-bromophenoxy)-oxo-(2-oxoethylamino)phosphanium;methoxymethane;propane is CCC.COC.O=CCN[P+](=O)Oc1ccc(Br)cc1.
What is the InChIKey of (4-bromophenoxy)-oxo-(2-oxoethylamino)phosphanium;methoxymethane;propane?
The InChIKey is ZXIVNLWLYJZEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO3P.C3H8.C2H6O/c9-7-1-3-8(4-2-7)13-14(12)10-5-6-11;2*1-3-2/h1-4,6H,5H2,(H,10,12);3H2,1-2H3;1-2H3/q+1;;.
What are the key properties of (4-bromophenoxy)-oxo-(2-oxoethylamino)phosphanium;methoxymethane;propane?
(4-bromophenoxy)-oxo-(2-oxoethylamino)phosphanium;methoxymethane;propane has a molecular weight of 367.20 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenoxy)-oxo-(2-oxoethylamino)phosphanium;methoxymethane;propane is sourced from PubChem (CID 145486977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).