1-bromo-2-(2-dicyclohexylphosphorylethynyl)-3-nitrobenzene

C20H25BrNO3P — CID 101416859

IUPAC1-bromo-2-(2-dicyclohexylphosphorylethynyl)-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(Br)c1C#CP(=O)(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C20H25BrNO3P/c21-19-12-7-13-20(22(23)24)18(19)14-15-26(25,16-8-3-1-4-9-16)17-10-5-2-6-11-17/h7,12-13,16-17H,1-6,8-11H2
InChIKeyWCPPBJAOZJXGOQ-UHFFFAOYSA-N
MW438.30 g/mol
LogP6.69
Rot. Bonds3

About 1-bromo-2-(2-dicyclohexylphosphorylethynyl)-3-nitrobenzene

1-bromo-2-(2-dicyclohexylphosphorylethynyl)-3-nitrobenzene (PubChem CID 101416859) has the molecular formula C20H25BrNO3P and a molecular weight of 438.30 g/mol. Its IUPAC name is 1-bromo-2-(2-dicyclohexylphosphorylethynyl)-3-nitrobenzene.

Molecular Properties

Compound Name1-bromo-2-(2-dicyclohexylphosphorylethynyl)-3-nitrobenzene
PubChem CID101416859
Molecular FormulaC20H25BrNO3P
Molecular Weight438.30 g/mol
Exact Mass437.08
IUPAC Name1-bromo-2-(2-dicyclohexylphosphorylethynyl)-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(Br)c1C#CP(=O)(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C20H25BrNO3P/c21-19-12-7-13-20(22(23)24)18(19)14-15-26(25,16-8-3-1-4-9-16)17-10-5-2-6-11-17/h7,12-13,16-17H,1-6,8-11H2
InChIKeyWCPPBJAOZJXGOQ-UHFFFAOYSA-N
XLogP6.69
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.30
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 22736053
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CID 158366116
2-bromo-1-[(2-bromocyclohexyl)methyl]-3-nitrobenzene
CID 114048915
1-bromo-2-nitrobenzene;ethane
CID 91072043
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2-chloro-N-cyclooctyl-3-nitrobenzamide
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2-cyclopropyl-1,3-dinitrobenzene
CID 5122445
(4S)-4-benzyl-3-[3-(2-bromo-6-nitrophenyl)prop-2-ynoyl]-1,3-oxazolidin-2-one
CID 16755813
1-bromo-2-isocyanato-3-nitrobenzene
CID 115044885
2-(2-nitrophenyl)cyclohexan-1-ol
CID 82242231
cyclopentyl 2-bromo-3-nitrobenzoate
CID 113367196

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(2-dicyclohexylphosphorylethynyl)-3-nitrobenzene?
The IUPAC name of 1-bromo-2-(2-dicyclohexylphosphorylethynyl)-3-nitrobenzene (CID 101416859) is 1-bromo-2-(2-dicyclohexylphosphorylethynyl)-3-nitrobenzene.
What is the SMILES notation for 1-bromo-2-(2-dicyclohexylphosphorylethynyl)-3-nitrobenzene?
The canonical SMILES for 1-bromo-2-(2-dicyclohexylphosphorylethynyl)-3-nitrobenzene is O=[N+]([O-])c1cccc(Br)c1C#CP(=O)(C1CCCCC1)C1CCCCC1.
What is the InChIKey of 1-bromo-2-(2-dicyclohexylphosphorylethynyl)-3-nitrobenzene?
The InChIKey is WCPPBJAOZJXGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrNO3P/c21-19-12-7-13-20(22(23)24)18(19)14-15-26(25,16-8-3-1-4-9-16)17-10-5-2-6-11-17/h7,12-13,16-17H,1-6,8-11H2.
What are the key properties of 1-bromo-2-(2-dicyclohexylphosphorylethynyl)-3-nitrobenzene?
1-bromo-2-(2-dicyclohexylphosphorylethynyl)-3-nitrobenzene has a molecular weight of 438.30 g/mol, XLogP of 6.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(2-dicyclohexylphosphorylethynyl)-3-nitrobenzene is sourced from PubChem (CID 101416859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).