(3-nitrophenyl)methyl-triphenylphosphanium;hydrobromide

C25H22BrNO2P+ — CID 126957532

IUPAC(3-nitrophenyl)methyl-triphenylphosphanium;hydrobromide
SMILESBr.O=[N+]([O-])c1cccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C25H21NO2P.BrH/c27-26(28)22-12-10-11-21(19-22)20-29(23-13-4-1-5-14-23,24-15-6-2-7-16-24)25-17-8-3-9-18-25;/h1-19H,20H2;1H/q+1;
InChIKeyKMHNBWHLNJDFPF-UHFFFAOYSA-N
MW479.33 g/mol
LogP5.67
Rot. Bonds6

About (3-nitrophenyl)methyl-triphenylphosphanium;hydrobromide

(3-nitrophenyl)methyl-triphenylphosphanium;hydrobromide (PubChem CID 126957532) has the molecular formula C25H22BrNO2P+ and a molecular weight of 479.33 g/mol. Its IUPAC name is (3-nitrophenyl)methyl-triphenylphosphanium;hydrobromide.

Molecular Properties

Compound Name(3-nitrophenyl)methyl-triphenylphosphanium;hydrobromide
PubChem CID126957532
Molecular FormulaC25H22BrNO2P+
Molecular Weight479.33 g/mol
Exact Mass478.06
IUPAC Name(3-nitrophenyl)methyl-triphenylphosphanium;hydrobromide
SMILESBr.O=[N+]([O-])c1cccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C25H21NO2P.BrH/c27-26(28)22-12-10-11-21(19-22)20-29(23-13-4-1-5-14-23,24-15-6-2-7-16-24)25-17-8-3-9-18-25;/h1-19H,20H2;1H/q+1;
InChIKeyKMHNBWHLNJDFPF-UHFFFAOYSA-N
XLogP5.67
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.33
LogP ≤ 55.67
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

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(2R)-3-(3-nitrophenyl)-2-phenoxypropanoic acid
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1-(3-nitroanilino)-3-phenylpropan-2-ol
CID 166083166
3-(3-nitrophenyl)-2-sulfanylpropan-1-ol
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[3-(chloromethyl)phenyl]methyl-triphenylphosphanium chloride
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Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)methyl-triphenylphosphanium;hydrobromide?
The IUPAC name of (3-nitrophenyl)methyl-triphenylphosphanium;hydrobromide (CID 126957532) is (3-nitrophenyl)methyl-triphenylphosphanium;hydrobromide.
What is the SMILES notation for (3-nitrophenyl)methyl-triphenylphosphanium;hydrobromide?
The canonical SMILES for (3-nitrophenyl)methyl-triphenylphosphanium;hydrobromide is Br.O=[N+]([O-])c1cccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of (3-nitrophenyl)methyl-triphenylphosphanium;hydrobromide?
The InChIKey is KMHNBWHLNJDFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO2P.BrH/c27-26(28)22-12-10-11-21(19-22)20-29(23-13-4-1-5-14-23,24-15-6-2-7-16-24)25-17-8-3-9-18-25;/h1-19H,20H2;1H/q+1;.
What are the key properties of (3-nitrophenyl)methyl-triphenylphosphanium;hydrobromide?
(3-nitrophenyl)methyl-triphenylphosphanium;hydrobromide has a molecular weight of 479.33 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)methyl-triphenylphosphanium;hydrobromide is sourced from PubChem (CID 126957532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).