4-[(5-bromo-3-pyridinyl)methoxy]-3-ethoxybenzonitrile

C15H13BrN2O2 — CID 115580571

IUPAC4-[(5-bromo-3-pyridinyl)methoxy]-3-ethoxybenzonitrile
SMILESCCOc1cc(C#N)ccc1OCc1cncc(Br)c1
InChIInChI=1S/C15H13BrN2O2/c1-2-19-15-6-11(7-17)3-4-14(15)20-10-12-5-13(16)9-18-8-12/h3-6,8-9H,2,10H2,1H3
InChIKeyIGZOGQLDFHOTEA-UHFFFAOYSA-N
MW333.19 g/mol
LogP3.69
Rot. Bonds5

About 4-[(5-bromo-3-pyridinyl)methoxy]-3-ethoxybenzonitrile

4-[(5-bromo-3-pyridinyl)methoxy]-3-ethoxybenzonitrile (PubChem CID 115580571) has the molecular formula C15H13BrN2O2 and a molecular weight of 333.19 g/mol. Its IUPAC name is 4-[(5-bromo-3-pyridinyl)methoxy]-3-ethoxybenzonitrile.

Molecular Properties

Compound Name4-[(5-bromo-3-pyridinyl)methoxy]-3-ethoxybenzonitrile
PubChem CID115580571
Molecular FormulaC15H13BrN2O2
Molecular Weight333.19 g/mol
Exact Mass332.02
IUPAC Name4-[(5-bromo-3-pyridinyl)methoxy]-3-ethoxybenzonitrile
SMILESCCOc1cc(C#N)ccc1OCc1cncc(Br)c1
InChIInChI=1S/C15H13BrN2O2/c1-2-19-15-6-11(7-17)3-4-14(15)20-10-12-5-13(16)9-18-8-12/h3-6,8-9H,2,10H2,1H3
InChIKeyIGZOGQLDFHOTEA-UHFFFAOYSA-N
XLogP3.69
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 ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-bromophenyl)methoxy]-3-ethoxybenzonitrile
CID 22681511
4-[(5-bromo-2-pyridinyl)methoxy]-3-ethoxybenzonitrile
CID 104797266
4-[(5-bromo-3-pyridinyl)methoxy]-3-ethoxybenzaldehyde
CID 115580518
3-ethoxy-4-(1,2-oxazol-4-ylmethoxy)benzonitrile
CID 61230060
3-ethoxy-4-[(1-ethylpyrazol-4-yl)methoxy]benzonitrile
CID 62127952
3-ethoxy-4-[(4-iodophenyl)methoxy]benzonitrile
CID 60650936
3-ethoxy-4-[[4-(hydroxymethyl)phenyl]methoxy]benzonitrile
CID 110005223
3-methoxy-4-[(5-methyl-3-pyridinyl)methoxy]benzonitrile
CID 102881171
3-[(5-bromo-3-pyridinyl)methoxy]-5-methoxybenzonitrile
CID 103567139
3-ethoxy-4-(trimethylsilylmethoxy)benzonitrile
CID 56529428
4-[(4-bromo-2,5-dimethoxyphenyl)methoxy]-3-ethoxybenzonitrile
CID 18143067
4-[(4-cyano-2-ethoxyphenoxy)methyl]benzamide
CID 51263900

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-3-pyridinyl)methoxy]-3-ethoxybenzonitrile?
The IUPAC name of 4-[(5-bromo-3-pyridinyl)methoxy]-3-ethoxybenzonitrile (CID 115580571) is 4-[(5-bromo-3-pyridinyl)methoxy]-3-ethoxybenzonitrile.
What is the SMILES notation for 4-[(5-bromo-3-pyridinyl)methoxy]-3-ethoxybenzonitrile?
The canonical SMILES for 4-[(5-bromo-3-pyridinyl)methoxy]-3-ethoxybenzonitrile is CCOc1cc(C#N)ccc1OCc1cncc(Br)c1.
What is the InChIKey of 4-[(5-bromo-3-pyridinyl)methoxy]-3-ethoxybenzonitrile?
The InChIKey is IGZOGQLDFHOTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O2/c1-2-19-15-6-11(7-17)3-4-14(15)20-10-12-5-13(16)9-18-8-12/h3-6,8-9H,2,10H2,1H3.
What are the key properties of 4-[(5-bromo-3-pyridinyl)methoxy]-3-ethoxybenzonitrile?
4-[(5-bromo-3-pyridinyl)methoxy]-3-ethoxybenzonitrile has a molecular weight of 333.19 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-3-pyridinyl)methoxy]-3-ethoxybenzonitrile is sourced from PubChem (CID 115580571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).