3-(3-bromo-2-phenylpropoxy)-2-nitropyridine

C14H13BrN2O3 — CID 65015898

IUPAC3-(3-bromo-2-phenylpropoxy)-2-nitropyridine
SMILESO=[N+]([O-])c1ncccc1OCC(CBr)c1ccccc1
InChIInChI=1S/C14H13BrN2O3/c15-9-12(11-5-2-1-3-6-11)10-20-13-7-4-8-16-14(13)17(18)19/h1-8,12H,9-10H2
InChIKeyBVRLQUUONGDECO-UHFFFAOYSA-N
MW337.17 g/mol
LogP3.55
Rot. Bonds6

About 3-(3-bromo-2-phenylpropoxy)-2-nitropyridine

3-(3-bromo-2-phenylpropoxy)-2-nitropyridine (PubChem CID 65015898) has the molecular formula C14H13BrN2O3 and a molecular weight of 337.17 g/mol. Its IUPAC name is 3-(3-bromo-2-phenylpropoxy)-2-nitropyridine.

Molecular Properties

Compound Name3-(3-bromo-2-phenylpropoxy)-2-nitropyridine
PubChem CID65015898
Molecular FormulaC14H13BrN2O3
Molecular Weight337.17 g/mol
Exact Mass336.01
IUPAC Name3-(3-bromo-2-phenylpropoxy)-2-nitropyridine
SMILESO=[N+]([O-])c1ncccc1OCC(CBr)c1ccccc1
InChIInChI=1S/C14H13BrN2O3/c15-9-12(11-5-2-1-3-6-11)10-20-13-7-4-8-16-14(13)17(18)19/h1-8,12H,9-10H2
InChIKeyBVRLQUUONGDECO-UHFFFAOYSA-N
XLogP3.55
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2-(3-bromo-2-phenylpropoxy)-1-chloro-4-nitrobenzene
CID 65016067
2-[(2-nitro-3-pyridinyl)oxy]-N-(1-phenylethyl)acetamide
CID 18077327
3-(2,2-diethoxyethoxy)-2-nitropyridine
CID 63628584
1-chloro-3-[(2-nitro-3-pyridinyl)oxy]propan-2-ol
CID 112560608
N-benzhydryl-N-methyl-2-[(2-nitro-3-pyridinyl)oxy]acetamide
CID 29347080
1-(4-benzhydrylpiperazin-1-yl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone
CID 27027721
3-[[1-(bromomethyl)cyclobutyl]methoxy]-2-nitropyridine
CID 65007945
1-(3-bromo-2-phenylpropoxy)naphthalene
CID 65014508
3-methoxy-2-nitropyridine
CID 556063
3-(cyclopropylmethoxy)-2-nitropyridine
CID 90078181
1-(tert-butylamino)-3-[(2-nitro-3-pyridinyl)oxy]propan-2-ol
CID 115475954
2-[(2-nitro-3-pyridinyl)oxy]-N-(propan-2-ylcarbamoyl)acetamide
CID 3493079

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2-phenylpropoxy)-2-nitropyridine?
The IUPAC name of 3-(3-bromo-2-phenylpropoxy)-2-nitropyridine (CID 65015898) is 3-(3-bromo-2-phenylpropoxy)-2-nitropyridine.
What is the SMILES notation for 3-(3-bromo-2-phenylpropoxy)-2-nitropyridine?
The canonical SMILES for 3-(3-bromo-2-phenylpropoxy)-2-nitropyridine is O=[N+]([O-])c1ncccc1OCC(CBr)c1ccccc1.
What is the InChIKey of 3-(3-bromo-2-phenylpropoxy)-2-nitropyridine?
The InChIKey is BVRLQUUONGDECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3/c15-9-12(11-5-2-1-3-6-11)10-20-13-7-4-8-16-14(13)17(18)19/h1-8,12H,9-10H2.
What are the key properties of 3-(3-bromo-2-phenylpropoxy)-2-nitropyridine?
3-(3-bromo-2-phenylpropoxy)-2-nitropyridine has a molecular weight of 337.17 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2-phenylpropoxy)-2-nitropyridine is sourced from PubChem (CID 65015898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).