3-[[2-(bromomethyl)-4-methylphenoxy]methyl]pyridine-2-carbonitrile

C15H13BrN2O — CID 55200531

IUPAC3-[[2-(bromomethyl)-4-methylphenoxy]methyl]pyridine-2-carbonitrile
SMILESCc1ccc(OCc2cccnc2C#N)c(CBr)c1
InChIInChI=1S/C15H13BrN2O/c1-11-4-5-15(13(7-11)8-16)19-10-12-3-2-6-18-14(12)9-17/h2-7H,8,10H2,1H3
InChIKeyIFOOTNYFTPVXDQ-UHFFFAOYSA-N
MW317.19 g/mol
LogP3.74
Rot. Bonds4

About 3-[[2-(bromomethyl)-4-methylphenoxy]methyl]pyridine-2-carbonitrile

3-[[2-(bromomethyl)-4-methylphenoxy]methyl]pyridine-2-carbonitrile (PubChem CID 55200531) has the molecular formula C15H13BrN2O and a molecular weight of 317.19 g/mol. Its IUPAC name is 3-[[2-(bromomethyl)-4-methylphenoxy]methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[[2-(bromomethyl)-4-methylphenoxy]methyl]pyridine-2-carbonitrile
PubChem CID55200531
Molecular FormulaC15H13BrN2O
Molecular Weight317.19 g/mol
Exact Mass316.02
IUPAC Name3-[[2-(bromomethyl)-4-methylphenoxy]methyl]pyridine-2-carbonitrile
SMILESCc1ccc(OCc2cccnc2C#N)c(CBr)c1
InChIInChI=1S/C15H13BrN2O/c1-11-4-5-15(13(7-11)8-16)19-10-12-3-2-6-18-14(12)9-17/h2-7H,8,10H2,1H3
InChIKeyIFOOTNYFTPVXDQ-UHFFFAOYSA-N
XLogP3.74
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(aminomethyl)-4-methylphenoxy]methyl]pyridine-2-carbonitrile
CID 55205880
3-[[4-methyl-2-(methylaminomethyl)phenoxy]methyl]pyridine-2-carbonitrile
CID 63323490
3-[[2-(bromomethyl)-5-methoxyphenoxy]methyl]pyridine-2-carbonitrile
CID 62893586
3-(bromomethyl)pyridine-2-carbonitrile;hydrobromide
CID 121231605
3-[[4-bromo-2-(methylaminomethyl)phenoxy]methyl]pyridine-2-carbonitrile
CID 62888583
3-[(2-bromo-4-chlorophenoxy)methyl]pyridine-2-carbonitrile
CID 62919246
2-(bromomethyl)-4-methyl-1-phenylmethoxybenzene
CID 14885530
3-[(4-bromo-2,5-dichlorophenoxy)methyl]pyridine-2-carbonitrile
CID 107658072
3-[(2-tert-butylphenoxy)methyl]pyridine-2-carbonitrile
CID 62920098
[2-[(2-cyano-3-pyridinyl)methoxy]-5-methoxyphenyl]boronic acid
CID 104706075
3-[(2-methylpropan-2-yl)oxymethyl]pyridine-2-carbonitrile
CID 62919079
1-[[2-(bromomethyl)-4-methylphenoxy]methyl]-3,5-dimethylbenzene
CID 63536416

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(bromomethyl)-4-methylphenoxy]methyl]pyridine-2-carbonitrile?
The IUPAC name of 3-[[2-(bromomethyl)-4-methylphenoxy]methyl]pyridine-2-carbonitrile (CID 55200531) is 3-[[2-(bromomethyl)-4-methylphenoxy]methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-[[2-(bromomethyl)-4-methylphenoxy]methyl]pyridine-2-carbonitrile?
The canonical SMILES for 3-[[2-(bromomethyl)-4-methylphenoxy]methyl]pyridine-2-carbonitrile is Cc1ccc(OCc2cccnc2C#N)c(CBr)c1.
What is the InChIKey of 3-[[2-(bromomethyl)-4-methylphenoxy]methyl]pyridine-2-carbonitrile?
The InChIKey is IFOOTNYFTPVXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O/c1-11-4-5-15(13(7-11)8-16)19-10-12-3-2-6-18-14(12)9-17/h2-7H,8,10H2,1H3.
What are the key properties of 3-[[2-(bromomethyl)-4-methylphenoxy]methyl]pyridine-2-carbonitrile?
3-[[2-(bromomethyl)-4-methylphenoxy]methyl]pyridine-2-carbonitrile has a molecular weight of 317.19 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(bromomethyl)-4-methylphenoxy]methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 55200531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).