3-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]pyridine-2-carbonitrile

C13H10BrN3O — CID 79799573

IUPAC3-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]pyridine-2-carbonitrile
SMILESN#Cc1ncccc1COc1ccc(CBr)nc1
InChIInChI=1S/C13H10BrN3O/c14-6-11-3-4-12(8-17-11)18-9-10-2-1-5-16-13(10)7-15/h1-5,8H,6,9H2
InChIKeyLEQGKLXHOCHRTR-UHFFFAOYSA-N
MW304.15 g/mol
LogP2.82
Rot. Bonds4

About 3-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]pyridine-2-carbonitrile

3-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]pyridine-2-carbonitrile (PubChem CID 79799573) has the molecular formula C13H10BrN3O and a molecular weight of 304.15 g/mol. Its IUPAC name is 3-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]pyridine-2-carbonitrile
PubChem CID79799573
Molecular FormulaC13H10BrN3O
Molecular Weight304.15 g/mol
Exact Mass303.00
IUPAC Name3-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]pyridine-2-carbonitrile
SMILESN#Cc1ncccc1COc1ccc(CBr)nc1
InChIInChI=1S/C13H10BrN3O/c14-6-11-3-4-12(8-17-11)18-9-10-2-1-5-16-13(10)7-15/h1-5,8H,6,9H2
InChIKeyLEQGKLXHOCHRTR-UHFFFAOYSA-N
XLogP2.82
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.15
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[(4-aminophenoxy)methyl]pyridine-2-carbonitrile
CID 62889971
3-[(4-fluorophenoxy)methyl]pyridine-2-carbonitrile
CID 10036717
3-(bromomethyl)pyridine-2-carbonitrile;hydrobromide
CID 121231605
3-[[4-(methylamino)phenoxy]methyl]pyridine-2-carbonitrile
CID 62894480
3-[[2-(bromomethyl)-5-methoxyphenoxy]methyl]pyridine-2-carbonitrile
CID 62893586
3-[[4-(3-chloroprop-1-ynyl)phenoxy]methyl]pyridine-2-carbonitrile
CID 62893274
4-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]-3-fluorobenzonitrile
CID 79800036
2-(bromomethyl)-5-[(2-methoxyphenyl)methoxy]pyridine
CID 79799388
3-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]pyridine-2-carbonitrile
CID 62894107
3-[(4-propanoylphenoxy)methyl]pyridine-2-carbonitrile
CID 62895615
3-[[4-[(1S)-1-aminopropyl]phenoxy]methyl]pyridine-2-carbonitrile
CID 63367788
3-[[4-[(1R)-1-hydroxypropyl]phenoxy]methyl]pyridine-2-carbonitrile
CID 63365521

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]pyridine-2-carbonitrile?
The IUPAC name of 3-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]pyridine-2-carbonitrile (CID 79799573) is 3-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]pyridine-2-carbonitrile?
The canonical SMILES for 3-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]pyridine-2-carbonitrile is N#Cc1ncccc1COc1ccc(CBr)nc1.
What is the InChIKey of 3-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]pyridine-2-carbonitrile?
The InChIKey is LEQGKLXHOCHRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3O/c14-6-11-3-4-12(8-17-11)18-9-10-2-1-5-16-13(10)7-15/h1-5,8H,6,9H2.
What are the key properties of 3-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]pyridine-2-carbonitrile?
3-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]pyridine-2-carbonitrile has a molecular weight of 304.15 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]pyridine-2-carbonitrile is sourced from PubChem (CID 79799573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).