3-[[2-(bromomethyl)-5-methoxyphenoxy]methyl]pyridine-2-carbonitrile

C15H13BrN2O2 — CID 62893586

IUPAC3-[[2-(bromomethyl)-5-methoxyphenoxy]methyl]pyridine-2-carbonitrile
SMILESCOc1ccc(CBr)c(OCc2cccnc2C#N)c1
InChIInChI=1S/C15H13BrN2O2/c1-19-13-5-4-11(8-16)15(7-13)20-10-12-3-2-6-18-14(12)9-17/h2-7H,8,10H2,1H3
InChIKeyPYDQRYMPWSKWOC-UHFFFAOYSA-N
MW333.19 g/mol
LogP3.44
Rot. Bonds5

About 3-[[2-(bromomethyl)-5-methoxyphenoxy]methyl]pyridine-2-carbonitrile

3-[[2-(bromomethyl)-5-methoxyphenoxy]methyl]pyridine-2-carbonitrile (PubChem CID 62893586) has the molecular formula C15H13BrN2O2 and a molecular weight of 333.19 g/mol. Its IUPAC name is 3-[[2-(bromomethyl)-5-methoxyphenoxy]methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[[2-(bromomethyl)-5-methoxyphenoxy]methyl]pyridine-2-carbonitrile
PubChem CID62893586
Molecular FormulaC15H13BrN2O2
Molecular Weight333.19 g/mol
Exact Mass332.02
IUPAC Name3-[[2-(bromomethyl)-5-methoxyphenoxy]methyl]pyridine-2-carbonitrile
SMILESCOc1ccc(CBr)c(OCc2cccnc2C#N)c1
InChIInChI=1S/C15H13BrN2O2/c1-19-13-5-4-11(8-16)15(7-13)20-10-12-3-2-6-18-14(12)9-17/h2-7H,8,10H2,1H3
InChIKeyPYDQRYMPWSKWOC-UHFFFAOYSA-N
XLogP3.44
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[2-(bromomethyl)-5-methoxyphenoxy]methyl]pyridine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(2-cyano-3-pyridinyl)methoxy]-5-methoxyphenyl]boronic acid
CID 104706075
3-[[2-(bromomethyl)-4-methylphenoxy]methyl]pyridine-2-carbonitrile
CID 55200531
3-(bromomethyl)pyridine-2-carbonitrile;hydrobromide
CID 121231605
3-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]pyridine-2-carbonitrile
CID 79799573
3-[[4-(methylamino)phenoxy]methyl]pyridine-2-carbonitrile
CID 62894480
1-(bromomethyl)-4-methoxy-2-[(3-methoxyphenyl)methoxy]benzene
CID 61267436
3-[(3-hydroxynaphthalen-2-yl)oxymethyl]pyridine-2-carbonitrile
CID 62894437
3-[(3-methyl-4-propan-2-ylphenoxy)methyl]pyridine-2-carbonitrile
CID 62920781
3-[(4-aminophenoxy)methyl]pyridine-2-carbonitrile
CID 62889971
3-[(4-fluorophenoxy)methyl]pyridine-2-carbonitrile
CID 10036717
3-[(2-acetyl-5-bromophenoxy)methyl]pyridine-2-carbonitrile
CID 102948082
3-[(4-bromo-2,5-dichlorophenoxy)methyl]pyridine-2-carbonitrile
CID 107658072

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(bromomethyl)-5-methoxyphenoxy]methyl]pyridine-2-carbonitrile?
The IUPAC name of 3-[[2-(bromomethyl)-5-methoxyphenoxy]methyl]pyridine-2-carbonitrile (CID 62893586) is 3-[[2-(bromomethyl)-5-methoxyphenoxy]methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-[[2-(bromomethyl)-5-methoxyphenoxy]methyl]pyridine-2-carbonitrile?
The canonical SMILES for 3-[[2-(bromomethyl)-5-methoxyphenoxy]methyl]pyridine-2-carbonitrile is COc1ccc(CBr)c(OCc2cccnc2C#N)c1.
What is the InChIKey of 3-[[2-(bromomethyl)-5-methoxyphenoxy]methyl]pyridine-2-carbonitrile?
The InChIKey is PYDQRYMPWSKWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O2/c1-19-13-5-4-11(8-16)15(7-13)20-10-12-3-2-6-18-14(12)9-17/h2-7H,8,10H2,1H3.
What are the key properties of 3-[[2-(bromomethyl)-5-methoxyphenoxy]methyl]pyridine-2-carbonitrile?
3-[[2-(bromomethyl)-5-methoxyphenoxy]methyl]pyridine-2-carbonitrile has a molecular weight of 333.19 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(bromomethyl)-5-methoxyphenoxy]methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 62893586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).