2-(1-bromoethyl)-5-(4-nitrophenyl)pyridine;1-[5-(4-nitrophenyl)-2-pyridinyl]ethanol;tribromophosphane

C26H23Br4N4O5P — CID 159812704

IUPAC2-(1-bromoethyl)-5-(4-nitrophenyl)pyridine;1-[5-(4-nitrophenyl)-2-pyridinyl]ethanol;tribromophosphane
SMILESBrP(Br)Br.CC(Br)c1ccc(-c2ccc([N+](=O)[O-])cc2)cn1.CC(O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cn1
InChIInChI=1S/C13H11BrN2O2.C13H12N2O3.Br3P/c1-9(14)13-7-4-11(8-15-13)10-2-5-12(6-3-10)16(17)18;1-9(16)13-7-4-11(8-14-13)10-2-5-12(6-3-10)15(17)18;1-4(2)3/h2-9H,1H3;2-9,16H,1H3;
InChIKeyNLFQVGLXGBMFQP-UHFFFAOYSA-N
MW822.08 g/mol
LogP10.22
Rot. Bonds6

About 2-(1-bromoethyl)-5-(4-nitrophenyl)pyridine;1-[5-(4-nitrophenyl)-2-pyridinyl]ethanol;tribromophosphane

2-(1-bromoethyl)-5-(4-nitrophenyl)pyridine;1-[5-(4-nitrophenyl)-2-pyridinyl]ethanol;tribromophosphane (PubChem CID 159812704) has the molecular formula C26H23Br4N4O5P and a molecular weight of 822.08 g/mol. Its IUPAC name is 2-(1-bromoethyl)-5-(4-nitrophenyl)pyridine;1-[5-(4-nitrophenyl)-2-pyridinyl]ethanol;tribromophosphane.

Molecular Properties

Compound Name2-(1-bromoethyl)-5-(4-nitrophenyl)pyridine;1-[5-(4-nitrophenyl)-2-pyridinyl]ethanol;tribromophosphane
PubChem CID159812704
Molecular FormulaC26H23Br4N4O5P
Molecular Weight822.08 g/mol
Exact Mass817.81
IUPAC Name2-(1-bromoethyl)-5-(4-nitrophenyl)pyridine;1-[5-(4-nitrophenyl)-2-pyridinyl]ethanol;tribromophosphane
SMILESBrP(Br)Br.CC(Br)c1ccc(-c2ccc([N+](=O)[O-])cc2)cn1.CC(O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cn1
InChIInChI=1S/C13H11BrN2O2.C13H12N2O3.Br3P/c1-9(14)13-7-4-11(8-15-13)10-2-5-12(6-3-10)16(17)18;1-9(16)13-7-4-11(8-14-13)10-2-5-12(6-3-10)15(17)18;1-4(2)3/h2-9H,1H3;2-9,16H,1H3;
InChIKeyNLFQVGLXGBMFQP-UHFFFAOYSA-N
XLogP10.22
TPSA132.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.08
LogP ≤ 510.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-(1-bromoethyl)-5-(4-nitrophenyl)pyridine
CID 86680625
(1R)-1-[5-(4-nitrophenoxy)-2-pyridinyl]ethanol
CID 83125211
1-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]ethanol
CID 64544117
1-[5-(4-nitrophenyl)-2-pyridinyl]ethanone
CID 86680623
(1S)-1-[5-(2-methoxy-4-nitrophenoxy)-2-pyridinyl]ethanol
CID 83109459
1-[5-(2-chloro-4-nitrophenoxy)-2-pyridinyl]ethanol
CID 83125212
5-(4-fluorophenyl)-2-(4-nitrophenyl)pyridine
CID 172619087
3-(5-nitro-2-pyridinyl)butan-2-amine
CID 63198306
1-[5-(4-nitrophenoxy)-2-pyridinyl]propan-1-ol
CID 115940555
1-[2-methyl-6-(4-nitrophenyl)-3-pyridinyl]ethanol
CID 66490091
1-(7-nitroquinolin-3-yl)ethanol
CID 133054214
ethane;6-(4-nitrophenyl)pyridin-3-ol
CID 144843001

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromoethyl)-5-(4-nitrophenyl)pyridine;1-[5-(4-nitrophenyl)-2-pyridinyl]ethanol;tribromophosphane?
The IUPAC name of 2-(1-bromoethyl)-5-(4-nitrophenyl)pyridine;1-[5-(4-nitrophenyl)-2-pyridinyl]ethanol;tribromophosphane (CID 159812704) is 2-(1-bromoethyl)-5-(4-nitrophenyl)pyridine;1-[5-(4-nitrophenyl)-2-pyridinyl]ethanol;tribromophosphane.
What is the SMILES notation for 2-(1-bromoethyl)-5-(4-nitrophenyl)pyridine;1-[5-(4-nitrophenyl)-2-pyridinyl]ethanol;tribromophosphane?
The canonical SMILES for 2-(1-bromoethyl)-5-(4-nitrophenyl)pyridine;1-[5-(4-nitrophenyl)-2-pyridinyl]ethanol;tribromophosphane is BrP(Br)Br.CC(Br)c1ccc(-c2ccc([N+](=O)[O-])cc2)cn1.CC(O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cn1.
What is the InChIKey of 2-(1-bromoethyl)-5-(4-nitrophenyl)pyridine;1-[5-(4-nitrophenyl)-2-pyridinyl]ethanol;tribromophosphane?
The InChIKey is NLFQVGLXGBMFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O2.C13H12N2O3.Br3P/c1-9(14)13-7-4-11(8-15-13)10-2-5-12(6-3-10)16(17)18;1-9(16)13-7-4-11(8-14-13)10-2-5-12(6-3-10)15(17)18;1-4(2)3/h2-9H,1H3;2-9,16H,1H3;.
What are the key properties of 2-(1-bromoethyl)-5-(4-nitrophenyl)pyridine;1-[5-(4-nitrophenyl)-2-pyridinyl]ethanol;tribromophosphane?
2-(1-bromoethyl)-5-(4-nitrophenyl)pyridine;1-[5-(4-nitrophenyl)-2-pyridinyl]ethanol;tribromophosphane has a molecular weight of 822.08 g/mol, XLogP of 10.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromoethyl)-5-(4-nitrophenyl)pyridine;1-[5-(4-nitrophenyl)-2-pyridinyl]ethanol;tribromophosphane is sourced from PubChem (CID 159812704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).