2-acetyl-3-chloro-5-ethoxybenzonitrile

C11H10ClNO2 — CID 171001379

IUPAC2-acetyl-3-chloro-5-ethoxybenzonitrile
SMILESCCOc1cc(Cl)c(C(C)=O)c(C#N)c1
InChIInChI=1S/C11H10ClNO2/c1-3-15-9-4-8(6-13)11(7(2)14)10(12)5-9/h4-5H,3H2,1-2H3
InChIKeyYSHOKQUOWIODFU-UHFFFAOYSA-N
MW223.66 g/mol
LogP2.81
Rot. Bonds3

About 2-acetyl-3-chloro-5-ethoxybenzonitrile

2-acetyl-3-chloro-5-ethoxybenzonitrile (PubChem CID 171001379) has the molecular formula C11H10ClNO2 and a molecular weight of 223.66 g/mol. Its IUPAC name is 2-acetyl-3-chloro-5-ethoxybenzonitrile.

Molecular Properties

Compound Name2-acetyl-3-chloro-5-ethoxybenzonitrile
PubChem CID171001379
Molecular FormulaC11H10ClNO2
Molecular Weight223.66 g/mol
Exact Mass223.04
IUPAC Name2-acetyl-3-chloro-5-ethoxybenzonitrile
SMILESCCOc1cc(Cl)c(C(C)=O)c(C#N)c1
InChIInChI=1S/C11H10ClNO2/c1-3-15-9-4-8(6-13)11(7(2)14)10(12)5-9/h4-5H,3H2,1-2H3
InChIKeyYSHOKQUOWIODFU-UHFFFAOYSA-N
XLogP2.81
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.66
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-chloro-6-cyano-4-methoxybenzoate
CID 134650999
3-acetyl-5-ethoxy-2-fluorobenzonitrile
CID 131536022
2-acetyl-5-amino-3-chlorobenzonitrile
CID 171018416
5-ethoxy-2-hydroxybenzene-1,3-dicarbonitrile
CID 165349723
4-acetyl-2-chloro-6-ethoxybenzonitrile
CID 171001469
ethyl 2,4-dichloro-6-cyanobenzoate
CID 134650108
2-acetyl-3-ethoxy-5-formylbenzonitrile
CID 171031025
2-(1-chloro-2-oxopropyl)-4-ethoxybenzonitrile
CID 131325053
ethyl 4-chloro-5-cyano-2-ethoxybenzoate
CID 68871558
2-acetyl-3-amino-5-phenylmethoxybenzonitrile
CID 91863661
ethyl 2-chloro-6-cyano-4-formylbenzoate
CID 134650417
2-acetyl-4-amino-3-ethoxybenzonitrile
CID 170995783

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3-chloro-5-ethoxybenzonitrile?
The IUPAC name of 2-acetyl-3-chloro-5-ethoxybenzonitrile (CID 171001379) is 2-acetyl-3-chloro-5-ethoxybenzonitrile.
What is the SMILES notation for 2-acetyl-3-chloro-5-ethoxybenzonitrile?
The canonical SMILES for 2-acetyl-3-chloro-5-ethoxybenzonitrile is CCOc1cc(Cl)c(C(C)=O)c(C#N)c1.
What is the InChIKey of 2-acetyl-3-chloro-5-ethoxybenzonitrile?
The InChIKey is YSHOKQUOWIODFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO2/c1-3-15-9-4-8(6-13)11(7(2)14)10(12)5-9/h4-5H,3H2,1-2H3.
What are the key properties of 2-acetyl-3-chloro-5-ethoxybenzonitrile?
2-acetyl-3-chloro-5-ethoxybenzonitrile has a molecular weight of 223.66 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3-chloro-5-ethoxybenzonitrile is sourced from PubChem (CID 171001379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).