2-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]-3,5-dimethyl-4-nitropyridine

C14H14BrN3O3 — CID 103186070

IUPAC2-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]-3,5-dimethyl-4-nitropyridine
SMILESCc1cnc(COc2ccc(CBr)nc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H14BrN3O3/c1-9-6-17-13(10(2)14(9)18(19)20)8-21-12-4-3-11(5-15)16-7-12/h3-4,6-7H,5,8H2,1-2H3
InChIKeyCTLHIVDEICVQAV-UHFFFAOYSA-N
MW352.19 g/mol
LogP3.48
Rot. Bonds5

About 2-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]-3,5-dimethyl-4-nitropyridine

2-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]-3,5-dimethyl-4-nitropyridine (PubChem CID 103186070) has the molecular formula C14H14BrN3O3 and a molecular weight of 352.19 g/mol. Its IUPAC name is 2-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]-3,5-dimethyl-4-nitropyridine.

Molecular Properties

Compound Name2-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]-3,5-dimethyl-4-nitropyridine
PubChem CID103186070
Molecular FormulaC14H14BrN3O3
Molecular Weight352.19 g/mol
Exact Mass351.02
IUPAC Name2-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]-3,5-dimethyl-4-nitropyridine
SMILESCc1cnc(COc2ccc(CBr)nc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H14BrN3O3/c1-9-6-17-13(10(2)14(9)18(19)20)8-21-12-4-3-11(5-15)16-7-12/h3-4,6-7H,5,8H2,1-2H3
InChIKeyCTLHIVDEICVQAV-UHFFFAOYSA-N
XLogP3.48
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(4-bromophenoxy)methyl]-3,5-dimethyl-4-nitropyridine
CID 103184379
2-[(3-bromophenoxy)methyl]-3,5-dimethyl-4-nitropyridine
CID 103184386
3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methoxy]benzaldehyde
CID 103185981
3,5-dimethyl-2-[(1-methylpyrazol-4-yl)oxymethyl]-4-nitropyridine
CID 103184421
2-[(2-bromo-5-fluorophenoxy)methyl]-3,5-dimethyl-4-nitropyridine
CID 103184407
2-(bromomethyl)-5-[(4-methoxy-3-nitrophenyl)methoxy]pyridine
CID 79790004
2-(bromomethyl)-5-[(5-fluoro-2-nitrophenyl)methoxy]pyridine
CID 79800306
2-(chloromethyl)-3,5-dimethyl-4-nitropyridine;hydrate;hydrochloride
CID 141317816
2-(3,5-dimethyl-4-nitro-2-pyridinyl)acetic acid
CID 103185934
4-[(3,5-dimethyl-4-nitro-2-pyridinyl)methoxy]cyclohexan-1-amine
CID 103185388
2-(bromomethyl)-5-[(5-ethylthiophen-2-yl)methoxy]pyridine
CID 79800580
3-bromo-1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyridin-2-one
CID 103182088

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]-3,5-dimethyl-4-nitropyridine?
The IUPAC name of 2-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]-3,5-dimethyl-4-nitropyridine (CID 103186070) is 2-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]-3,5-dimethyl-4-nitropyridine.
What is the SMILES notation for 2-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]-3,5-dimethyl-4-nitropyridine?
The canonical SMILES for 2-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]-3,5-dimethyl-4-nitropyridine is Cc1cnc(COc2ccc(CBr)nc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]-3,5-dimethyl-4-nitropyridine?
The InChIKey is CTLHIVDEICVQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O3/c1-9-6-17-13(10(2)14(9)18(19)20)8-21-12-4-3-11(5-15)16-7-12/h3-4,6-7H,5,8H2,1-2H3.
What are the key properties of 2-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]-3,5-dimethyl-4-nitropyridine?
2-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]-3,5-dimethyl-4-nitropyridine has a molecular weight of 352.19 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]-3,5-dimethyl-4-nitropyridine is sourced from PubChem (CID 103186070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).