bis(3-amino-4-bromophenoxy)-oxophosphanium

C12H10Br2N2O3P+ — CID 57222825

IUPACbis(3-amino-4-bromophenoxy)-oxophosphanium
SMILESNc1cc(O[P+](=O)Oc2ccc(Br)c(N)c2)ccc1Br
InChIInChI=1S/C12H10Br2N2O3P/c13-9-3-1-7(5-11(9)15)18-20(17)19-8-2-4-10(14)12(16)6-8/h1-6H,15-16H2/q+1
InChIKeyRWMDGIYTJIZWOG-UHFFFAOYSA-N
MW421.01 g/mol
LogP4.49
Rot. Bonds4

About bis(3-amino-4-bromophenoxy)-oxophosphanium

bis(3-amino-4-bromophenoxy)-oxophosphanium (PubChem CID 57222825) has the molecular formula C12H10Br2N2O3P+ and a molecular weight of 421.01 g/mol. Its IUPAC name is bis(3-amino-4-bromophenoxy)-oxophosphanium.

Molecular Properties

Compound Namebis(3-amino-4-bromophenoxy)-oxophosphanium
PubChem CID57222825
Molecular FormulaC12H10Br2N2O3P+
Molecular Weight421.01 g/mol
Exact Mass418.88
IUPAC Namebis(3-amino-4-bromophenoxy)-oxophosphanium
SMILESNc1cc(O[P+](=O)Oc2ccc(Br)c(N)c2)ccc1Br
InChIInChI=1S/C12H10Br2N2O3P/c13-9-3-1-7(5-11(9)15)18-20(17)19-8-2-4-10(14)12(16)6-8/h1-6H,15-16H2/q+1
InChIKeyRWMDGIYTJIZWOG-UHFFFAOYSA-N
XLogP4.49
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.01
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(3-amino-4-chlorophenoxy)-oxophosphanium
CID 57214752
(3-amino-4-bromophenyl) sulfite
CID 57196986
2-(3-amino-4-bromophenoxy)acetamide
CID 97033765
2-bromo-5-(4-methoxyphenyl)aniline
CID 115051242
2-bromo-5-methylaniline;ethane
CID 170980783
4-(4-bromo-3-fluorophenoxy)benzene-1,2-diamine
CID 106748501
[4-[(3-amino-4-bromophenyl)methoxy]phenyl]methanol
CID 115557532
2-bromo-5-furo[3,2-c]pyridin-4-yloxyaniline
CID 90134289
2-bromo-5-[(4-tert-butylphenoxy)methyl]aniline
CID 115557439
2-bromo-5-isocyanoaniline
CID 58757442
3-amino-4-bromo-N-[4-(difluoromethoxy)phenyl]benzamide
CID 61093967
2-bromo-5-[(4-propan-2-ylphenoxy)methyl]aniline
CID 115557430

Frequently Asked Questions

What is the IUPAC name of bis(3-amino-4-bromophenoxy)-oxophosphanium?
The IUPAC name of bis(3-amino-4-bromophenoxy)-oxophosphanium (CID 57222825) is bis(3-amino-4-bromophenoxy)-oxophosphanium.
What is the SMILES notation for bis(3-amino-4-bromophenoxy)-oxophosphanium?
The canonical SMILES for bis(3-amino-4-bromophenoxy)-oxophosphanium is Nc1cc(O[P+](=O)Oc2ccc(Br)c(N)c2)ccc1Br.
What is the InChIKey of bis(3-amino-4-bromophenoxy)-oxophosphanium?
The InChIKey is RWMDGIYTJIZWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Br2N2O3P/c13-9-3-1-7(5-11(9)15)18-20(17)19-8-2-4-10(14)12(16)6-8/h1-6H,15-16H2/q+1.
What are the key properties of bis(3-amino-4-bromophenoxy)-oxophosphanium?
bis(3-amino-4-bromophenoxy)-oxophosphanium has a molecular weight of 421.01 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-amino-4-bromophenoxy)-oxophosphanium is sourced from PubChem (CID 57222825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).