2-(2-bromo-4,5-diethoxyphenyl)acetonitrile

C12H14BrNO2 — CID 4962639

IUPAC2-(2-bromo-4,5-diethoxyphenyl)acetonitrile
SMILESCCOc1cc(Br)c(CC#N)cc1OCC
InChIInChI=1S/C12H14BrNO2/c1-3-15-11-7-9(5-6-14)10(13)8-12(11)16-4-2/h7-8H,3-5H2,1-2H3
InChIKeyUVTUFXSNVAFMGD-UHFFFAOYSA-N
MW284.15 g/mol
LogP3.31
Rot. Bonds5

About 2-(2-bromo-4,5-diethoxyphenyl)acetonitrile

2-(2-bromo-4,5-diethoxyphenyl)acetonitrile (PubChem CID 4962639) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is 2-(2-bromo-4,5-diethoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(2-bromo-4,5-diethoxyphenyl)acetonitrile
PubChem CID4962639
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name2-(2-bromo-4,5-diethoxyphenyl)acetonitrile
SMILESCCOc1cc(Br)c(CC#N)cc1OCC
InChIInChI=1S/C12H14BrNO2/c1-3-15-11-7-9(5-6-14)10(13)8-12(11)16-4-2/h7-8H,3-5H2,1-2H3
InChIKeyUVTUFXSNVAFMGD-UHFFFAOYSA-N
XLogP3.31
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4,5-diethoxyphenyl)acetonitrile?
The IUPAC name of 2-(2-bromo-4,5-diethoxyphenyl)acetonitrile (CID 4962639) is 2-(2-bromo-4,5-diethoxyphenyl)acetonitrile.
What is the SMILES notation for 2-(2-bromo-4,5-diethoxyphenyl)acetonitrile?
The canonical SMILES for 2-(2-bromo-4,5-diethoxyphenyl)acetonitrile is CCOc1cc(Br)c(CC#N)cc1OCC.
What is the InChIKey of 2-(2-bromo-4,5-diethoxyphenyl)acetonitrile?
The InChIKey is UVTUFXSNVAFMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-3-15-11-7-9(5-6-14)10(13)8-12(11)16-4-2/h7-8H,3-5H2,1-2H3.
What are the key properties of 2-(2-bromo-4,5-diethoxyphenyl)acetonitrile?
2-(2-bromo-4,5-diethoxyphenyl)acetonitrile has a molecular weight of 284.15 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4,5-diethoxyphenyl)acetonitrile is sourced from PubChem (CID 4962639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).