3-[(2-acetyl-5-bromophenoxy)methyl]pyridine-2-carbonitrile

C15H11BrN2O2 — CID 102948082

IUPAC3-[(2-acetyl-5-bromophenoxy)methyl]pyridine-2-carbonitrile
SMILESCC(=O)c1ccc(Br)cc1OCc1cccnc1C#N
InChIInChI=1S/C15H11BrN2O2/c1-10(19)13-5-4-12(16)7-15(13)20-9-11-3-2-6-18-14(11)8-17/h2-7H,9H2,1H3
InChIKeyDFJRMPJUKTXUMC-UHFFFAOYSA-N
MW331.17 g/mol
LogP3.50
Rot. Bonds4

About 3-[(2-acetyl-5-bromophenoxy)methyl]pyridine-2-carbonitrile

3-[(2-acetyl-5-bromophenoxy)methyl]pyridine-2-carbonitrile (PubChem CID 102948082) has the molecular formula C15H11BrN2O2 and a molecular weight of 331.17 g/mol. Its IUPAC name is 3-[(2-acetyl-5-bromophenoxy)methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[(2-acetyl-5-bromophenoxy)methyl]pyridine-2-carbonitrile
PubChem CID102948082
Molecular FormulaC15H11BrN2O2
Molecular Weight331.17 g/mol
Exact Mass330.00
IUPAC Name3-[(2-acetyl-5-bromophenoxy)methyl]pyridine-2-carbonitrile
SMILESCC(=O)c1ccc(Br)cc1OCc1cccnc1C#N
InChIInChI=1S/C15H11BrN2O2/c1-10(19)13-5-4-12(16)7-15(13)20-9-11-3-2-6-18-14(11)8-17/h2-7H,9H2,1H3
InChIKeyDFJRMPJUKTXUMC-UHFFFAOYSA-N
XLogP3.50
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-bromo-2-(methylaminomethyl)phenoxy]methyl]pyridine-2-carbonitrile
CID 62888583
4-amino-2-[(2-cyano-3-pyridinyl)methoxy]benzamide
CID 106955558
4-amino-2-[(2-cyano-3-pyridinyl)methoxy]benzoic acid
CID 106954817
1-[4-bromo-2-[(5-bromo-2-fluorophenyl)methoxy]phenyl]ethanone
CID 102948055
1-[4-bromo-2-[(5-bromo-2-methoxyphenyl)methoxy]phenyl]ethanone
CID 102948039
[2-[(2-cyano-3-pyridinyl)methoxy]-5-methoxyphenyl]boronic acid
CID 104706075
3-[(4-bromo-2,5-dichlorophenoxy)methyl]pyridine-2-carbonitrile
CID 107658072
1-[4-bromo-2-(1,2-oxazol-5-ylmethoxy)phenyl]ethanone
CID 103804028
3-[(2-bromo-4-chlorophenoxy)methyl]pyridine-2-carbonitrile
CID 62919246
3-(2-oxopropyl)pyridine-2-carbonitrile
CID 69171955
3-[[2-(bromomethyl)-5-methoxyphenoxy]methyl]pyridine-2-carbonitrile
CID 62893586
3-[[2-(bromomethyl)-4-methylphenoxy]methyl]pyridine-2-carbonitrile
CID 55200531

Frequently Asked Questions

What is the IUPAC name of 3-[(2-acetyl-5-bromophenoxy)methyl]pyridine-2-carbonitrile?
The IUPAC name of 3-[(2-acetyl-5-bromophenoxy)methyl]pyridine-2-carbonitrile (CID 102948082) is 3-[(2-acetyl-5-bromophenoxy)methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-[(2-acetyl-5-bromophenoxy)methyl]pyridine-2-carbonitrile?
The canonical SMILES for 3-[(2-acetyl-5-bromophenoxy)methyl]pyridine-2-carbonitrile is CC(=O)c1ccc(Br)cc1OCc1cccnc1C#N.
What is the InChIKey of 3-[(2-acetyl-5-bromophenoxy)methyl]pyridine-2-carbonitrile?
The InChIKey is DFJRMPJUKTXUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O2/c1-10(19)13-5-4-12(16)7-15(13)20-9-11-3-2-6-18-14(11)8-17/h2-7H,9H2,1H3.
What are the key properties of 3-[(2-acetyl-5-bromophenoxy)methyl]pyridine-2-carbonitrile?
3-[(2-acetyl-5-bromophenoxy)methyl]pyridine-2-carbonitrile has a molecular weight of 331.17 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-acetyl-5-bromophenoxy)methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 102948082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).