4-(2-bromo-6-ethoxy-4-formylphenoxy)butanenitrile

C13H14BrNO3 — CID 43627019

IUPAC4-(2-bromo-6-ethoxy-4-formylphenoxy)butanenitrile
SMILESCCOc1cc(C=O)cc(Br)c1OCCCC#N
InChIInChI=1S/C13H14BrNO3/c1-2-17-12-8-10(9-16)7-11(14)13(12)18-6-4-3-5-15/h7-9H,2-4,6H2,1H3
InChIKeyJYKCZQJEAZGTFQ-UHFFFAOYSA-N
MW312.16 g/mol
LogP3.34
Rot. Bonds7

About 4-(2-bromo-6-ethoxy-4-formylphenoxy)butanenitrile

4-(2-bromo-6-ethoxy-4-formylphenoxy)butanenitrile (PubChem CID 43627019) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is 4-(2-bromo-6-ethoxy-4-formylphenoxy)butanenitrile.

Molecular Properties

Compound Name4-(2-bromo-6-ethoxy-4-formylphenoxy)butanenitrile
PubChem CID43627019
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Name4-(2-bromo-6-ethoxy-4-formylphenoxy)butanenitrile
SMILESCCOc1cc(C=O)cc(Br)c1OCCCC#N
InChIInChI=1S/C13H14BrNO3/c1-2-17-12-8-10(9-16)7-11(14)13(12)18-6-4-3-5-15/h7-9H,2-4,6H2,1H3
InChIKeyJYKCZQJEAZGTFQ-UHFFFAOYSA-N
XLogP3.34
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-5-ethoxy-4-(6-hydroxyhexoxy)benzaldehyde
CID 107703888
3-bromo-5-ethoxy-4-(2,2,2-trifluoroethoxy)benzaldehyde
CID 43627010
3-bromo-5-ethoxy-4-(2-piperidin-1-ylethoxy)benzaldehyde
CID 22685925
3-bromo-5-ethoxy-4-(pyrimidin-2-ylmethoxy)benzaldehyde
CID 62700306
3,5-dibromo-4-butoxybenzaldehyde
CID 103601560
3-bromo-5-ethoxy-4-(2-morpholin-4-ylethoxy)benzaldehyde
CID 22680018
3-bromo-5-ethoxy-4-[3-(oxolan-2-yl)propoxy]benzaldehyde
CID 65160798
3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]benzaldehyde
CID 882013
4-(2-ethoxy-6-formylphenoxy)butanenitrile
CID 43366511
ethyl (2R)-2-(2-bromo-6-ethoxy-4-formylphenoxy)propanoate
CID 42573561
3-bromo-4-(cyclopropylmethoxymethoxy)-5-ethoxybenzaldehyde
CID 106929617
3-bromo-4-[(5-bromothiophen-2-yl)methoxy]-5-ethoxybenzaldehyde
CID 43627017

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-6-ethoxy-4-formylphenoxy)butanenitrile?
The IUPAC name of 4-(2-bromo-6-ethoxy-4-formylphenoxy)butanenitrile (CID 43627019) is 4-(2-bromo-6-ethoxy-4-formylphenoxy)butanenitrile.
What is the SMILES notation for 4-(2-bromo-6-ethoxy-4-formylphenoxy)butanenitrile?
The canonical SMILES for 4-(2-bromo-6-ethoxy-4-formylphenoxy)butanenitrile is CCOc1cc(C=O)cc(Br)c1OCCCC#N.
What is the InChIKey of 4-(2-bromo-6-ethoxy-4-formylphenoxy)butanenitrile?
The InChIKey is JYKCZQJEAZGTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO3/c1-2-17-12-8-10(9-16)7-11(14)13(12)18-6-4-3-5-15/h7-9H,2-4,6H2,1H3.
What are the key properties of 4-(2-bromo-6-ethoxy-4-formylphenoxy)butanenitrile?
4-(2-bromo-6-ethoxy-4-formylphenoxy)butanenitrile has a molecular weight of 312.16 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-6-ethoxy-4-formylphenoxy)butanenitrile is sourced from PubChem (CID 43627019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).