3-acetyl-5-bromo-2-ethoxybenzonitrile

C11H10BrNO2 — CID 171001173

IUPAC3-acetyl-5-bromo-2-ethoxybenzonitrile
SMILESCCOc1c(C#N)cc(Br)cc1C(C)=O
InChIInChI=1S/C11H10BrNO2/c1-3-15-11-8(6-13)4-9(12)5-10(11)7(2)14/h4-5H,3H2,1-2H3
InChIKeyFDWURQCTNVXBSP-UHFFFAOYSA-N
MW268.11 g/mol
LogP2.92
Rot. Bonds3

About 3-acetyl-5-bromo-2-ethoxybenzonitrile

3-acetyl-5-bromo-2-ethoxybenzonitrile (PubChem CID 171001173) has the molecular formula C11H10BrNO2 and a molecular weight of 268.11 g/mol. Its IUPAC name is 3-acetyl-5-bromo-2-ethoxybenzonitrile.

Molecular Properties

Compound Name3-acetyl-5-bromo-2-ethoxybenzonitrile
PubChem CID171001173
Molecular FormulaC11H10BrNO2
Molecular Weight268.11 g/mol
Exact Mass266.99
IUPAC Name3-acetyl-5-bromo-2-ethoxybenzonitrile
SMILESCCOc1c(C#N)cc(Br)cc1C(C)=O
InChIInChI=1S/C11H10BrNO2/c1-3-15-11-8(6-13)4-9(12)5-10(11)7(2)14/h4-5H,3H2,1-2H3
InChIKeyFDWURQCTNVXBSP-UHFFFAOYSA-N
XLogP2.92
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.11
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-acetyl-2-ethoxy-5-formylbenzonitrile
CID 171031026
5-bromo-3-ethoxy-2-methoxybenzonitrile
CID 100585737
1-(3-bromo-5-chloro-2-ethoxy-4-methylphenyl)ethanone
CID 86677773
2-(2-acetyl-4-bromo-6-nitrophenoxy)acetonitrile
CID 116541707
ethyl 5-bromo-3-cyano-2-formylbenzoate
CID 121227749
6-acetyl-3-amino-2-ethoxybenzonitrile
CID 170995806
3-acetyl-5-ethoxy-2-fluorobenzonitrile
CID 131536022
2-acetyl-5-ethoxy-4-iodobenzonitrile
CID 131546917
2-acetyl-4-amino-3-ethoxybenzonitrile
CID 170995783
5-bromo-3-ethoxy-2-(2-methylpropoxy)benzonitrile
CID 100585803
1-[5-bromo-2-(ethoxymethoxy)-3-nitrophenyl]ethanone
CID 116541806
3,5-dibromo-2-ethoxybenzamide
CID 50880217

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5-bromo-2-ethoxybenzonitrile?
The IUPAC name of 3-acetyl-5-bromo-2-ethoxybenzonitrile (CID 171001173) is 3-acetyl-5-bromo-2-ethoxybenzonitrile.
What is the SMILES notation for 3-acetyl-5-bromo-2-ethoxybenzonitrile?
The canonical SMILES for 3-acetyl-5-bromo-2-ethoxybenzonitrile is CCOc1c(C#N)cc(Br)cc1C(C)=O.
What is the InChIKey of 3-acetyl-5-bromo-2-ethoxybenzonitrile?
The InChIKey is FDWURQCTNVXBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO2/c1-3-15-11-8(6-13)4-9(12)5-10(11)7(2)14/h4-5H,3H2,1-2H3.
What are the key properties of 3-acetyl-5-bromo-2-ethoxybenzonitrile?
3-acetyl-5-bromo-2-ethoxybenzonitrile has a molecular weight of 268.11 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-5-bromo-2-ethoxybenzonitrile is sourced from PubChem (CID 171001173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).