(2-bromo-4-nitrophenyl)methyl-triphenylphosphanium

C25H20BrNO2P+ — CID 87899109

IUPAC(2-bromo-4-nitrophenyl)methyl-triphenylphosphanium
SMILESO=[N+]([O-])c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(Br)c1
InChIInChI=1S/C25H20BrNO2P/c26-25-18-21(27(28)29)17-16-20(25)19-30(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-18H,19H2/q+1
InChIKeyXQVYMWPYBHZQLP-UHFFFAOYSA-N
MW477.32 g/mol
LogP5.85
Rot. Bonds6

About (2-bromo-4-nitrophenyl)methyl-triphenylphosphanium

(2-bromo-4-nitrophenyl)methyl-triphenylphosphanium (PubChem CID 87899109) has the molecular formula C25H20BrNO2P+ and a molecular weight of 477.32 g/mol. Its IUPAC name is (2-bromo-4-nitrophenyl)methyl-triphenylphosphanium.

Molecular Properties

Compound Name(2-bromo-4-nitrophenyl)methyl-triphenylphosphanium
PubChem CID87899109
Molecular FormulaC25H20BrNO2P+
Molecular Weight477.32 g/mol
Exact Mass476.04
IUPAC Name(2-bromo-4-nitrophenyl)methyl-triphenylphosphanium
SMILESO=[N+]([O-])c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(Br)c1
InChIInChI=1S/C25H20BrNO2P/c26-25-18-21(27(28)29)17-16-20(25)19-30(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-18H,19H2/q+1
InChIKeyXQVYMWPYBHZQLP-UHFFFAOYSA-N
XLogP5.85
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.32
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2-bromo-1-(bromomethyl)-4-nitrobenzene
CID 14644718
2-bromo-1-(3-chloro-2-methyl-3-phenylpropyl)-4-nitrobenzene
CID 104846331
(2S)-1-(2-bromo-4-nitrophenyl)propan-2-amine
CID 130039906
(3-nitrophenyl)methyl-triphenylphosphanium;hydrobromide
CID 126957532
(2R)-1-(2-bromo-4-nitrophenyl)propan-2-amine
CID 130039432
[2-(4-nitrobenzoyl)oxyphenyl]methyl-triphenylphosphanium bromide
CID 52920671
2-[(2-bromo-4-nitrophenyl)methyl]pentanoic acid
CID 61130078
(2-bromo-4-tert-butylphenyl)methyl-triphenylphosphanium bromide
CID 11226851
2-[(2-bromo-4-nitrophenyl)methylsulfanyl]benzoic acid
CID 60791994
(1-nitronaphthalen-2-yl)methyl-triphenylphosphanium
CID 71338092
1-(azidomethyl)-2-bromo-4-nitrobenzene
CID 60791558
1-(2-bromo-4-nitrophenyl)-3-(3-bromophenyl)propan-2-amine
CID 65017842

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-nitrophenyl)methyl-triphenylphosphanium?
The IUPAC name of (2-bromo-4-nitrophenyl)methyl-triphenylphosphanium (CID 87899109) is (2-bromo-4-nitrophenyl)methyl-triphenylphosphanium.
What is the SMILES notation for (2-bromo-4-nitrophenyl)methyl-triphenylphosphanium?
The canonical SMILES for (2-bromo-4-nitrophenyl)methyl-triphenylphosphanium is O=[N+]([O-])c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(Br)c1.
What is the InChIKey of (2-bromo-4-nitrophenyl)methyl-triphenylphosphanium?
The InChIKey is XQVYMWPYBHZQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrNO2P/c26-25-18-21(27(28)29)17-16-20(25)19-30(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-18H,19H2/q+1.
What are the key properties of (2-bromo-4-nitrophenyl)methyl-triphenylphosphanium?
(2-bromo-4-nitrophenyl)methyl-triphenylphosphanium has a molecular weight of 477.32 g/mol, XLogP of 5.85, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-nitrophenyl)methyl-triphenylphosphanium is sourced from PubChem (CID 87899109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).