3-[[1-(bromomethyl)cyclobutyl]methoxy]-2-nitropyridine

C11H13BrN2O3 — CID 65007945

IUPAC3-[[1-(bromomethyl)cyclobutyl]methoxy]-2-nitropyridine
SMILESO=[N+]([O-])c1ncccc1OCC1(CBr)CCC1
InChIInChI=1S/C11H13BrN2O3/c12-7-11(4-2-5-11)8-17-9-3-1-6-13-10(9)14(15)16/h1,3,6H,2,4-5,7-8H2
InChIKeyZUMMNGJJHYTVIA-UHFFFAOYSA-N
MW301.14 g/mol
LogP2.93
Rot. Bonds5

About 3-[[1-(bromomethyl)cyclobutyl]methoxy]-2-nitropyridine

3-[[1-(bromomethyl)cyclobutyl]methoxy]-2-nitropyridine (PubChem CID 65007945) has the molecular formula C11H13BrN2O3 and a molecular weight of 301.14 g/mol. Its IUPAC name is 3-[[1-(bromomethyl)cyclobutyl]methoxy]-2-nitropyridine.

Molecular Properties

Compound Name3-[[1-(bromomethyl)cyclobutyl]methoxy]-2-nitropyridine
PubChem CID65007945
Molecular FormulaC11H13BrN2O3
Molecular Weight301.14 g/mol
Exact Mass300.01
IUPAC Name3-[[1-(bromomethyl)cyclobutyl]methoxy]-2-nitropyridine
SMILESO=[N+]([O-])c1ncccc1OCC1(CBr)CCC1
InChIInChI=1S/C11H13BrN2O3/c12-7-11(4-2-5-11)8-17-9-3-1-6-13-10(9)14(15)16/h1,3,6H,2,4-5,7-8H2
InChIKeyZUMMNGJJHYTVIA-UHFFFAOYSA-N
XLogP2.93
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 52.93
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-[[1-(bromomethyl)cyclobutyl]methoxy]-1-methyl-4-nitrobenzene
CID 65007790
1-[[1-(bromomethyl)cyclobutyl]methoxy]-2-methyl-4-nitrobenzene
CID 113369535
3-(cyclopropylmethoxy)-2-nitropyridine
CID 90078181
3-(3-bromo-2-phenylpropoxy)-2-nitropyridine
CID 65015898
2-[[1-(bromomethyl)cyclopentyl]methoxy]-4-methyl-1-nitrobenzene
CID 65001287
3-methoxy-2-nitropyridine
CID 556063
1-[[1-(bromomethyl)cyclopentyl]methoxy]-4,5-dichloro-2-nitrobenzene
CID 107499504
(2-nitro-3-pyridinyl)oxymethyl 3-methylbutanoate
CID 126825968
1-[[1-(bromomethyl)cyclohexyl]methoxy]-2-iodobenzene
CID 65002254
3-decoxy-2-nitropyridine
CID 152620226
N-cyclopropyl-2-[(2-nitro-3-pyridinyl)oxy]acetamide
CID 3578333
N-[2-[(2-nitro-3-pyridinyl)oxymethyl]phenyl]formamide
CID 14368404

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(bromomethyl)cyclobutyl]methoxy]-2-nitropyridine?
The IUPAC name of 3-[[1-(bromomethyl)cyclobutyl]methoxy]-2-nitropyridine (CID 65007945) is 3-[[1-(bromomethyl)cyclobutyl]methoxy]-2-nitropyridine.
What is the SMILES notation for 3-[[1-(bromomethyl)cyclobutyl]methoxy]-2-nitropyridine?
The canonical SMILES for 3-[[1-(bromomethyl)cyclobutyl]methoxy]-2-nitropyridine is O=[N+]([O-])c1ncccc1OCC1(CBr)CCC1.
What is the InChIKey of 3-[[1-(bromomethyl)cyclobutyl]methoxy]-2-nitropyridine?
The InChIKey is ZUMMNGJJHYTVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O3/c12-7-11(4-2-5-11)8-17-9-3-1-6-13-10(9)14(15)16/h1,3,6H,2,4-5,7-8H2.
What are the key properties of 3-[[1-(bromomethyl)cyclobutyl]methoxy]-2-nitropyridine?
3-[[1-(bromomethyl)cyclobutyl]methoxy]-2-nitropyridine has a molecular weight of 301.14 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(bromomethyl)cyclobutyl]methoxy]-2-nitropyridine is sourced from PubChem (CID 65007945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).