4-acetyl-2-chloro-6-ethoxybenzonitrile

C11H10ClNO2 — CID 171001469

IUPAC4-acetyl-2-chloro-6-ethoxybenzonitrile
SMILESCCOc1cc(C(C)=O)cc(Cl)c1C#N
InChIInChI=1S/C11H10ClNO2/c1-3-15-11-5-8(7(2)14)4-10(12)9(11)6-13/h4-5H,3H2,1-2H3
InChIKeyGOHQMEWVTCYHPH-UHFFFAOYSA-N
MW223.66 g/mol
LogP2.81
Rot. Bonds3

About 4-acetyl-2-chloro-6-ethoxybenzonitrile

4-acetyl-2-chloro-6-ethoxybenzonitrile (PubChem CID 171001469) has the molecular formula C11H10ClNO2 and a molecular weight of 223.66 g/mol. Its IUPAC name is 4-acetyl-2-chloro-6-ethoxybenzonitrile.

Molecular Properties

Compound Name4-acetyl-2-chloro-6-ethoxybenzonitrile
PubChem CID171001469
Molecular FormulaC11H10ClNO2
Molecular Weight223.66 g/mol
Exact Mass223.04
IUPAC Name4-acetyl-2-chloro-6-ethoxybenzonitrile
SMILESCCOc1cc(C(C)=O)cc(Cl)c1C#N
InChIInChI=1S/C11H10ClNO2/c1-3-15-11-5-8(7(2)14)4-10(12)9(11)6-13/h4-5H,3H2,1-2H3
InChIKeyGOHQMEWVTCYHPH-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

4-acetyl-2-chloro-6-methylbenzonitrile
CID 171003683
ethyl 3-chloro-4-cyano-5-methoxybenzoate
CID 134651004
ethyl 3-chloro-4-cyano-5-(trifluoromethoxy)benzoate
CID 134651083
1-(4-acetyl-3,5-diethoxyphenyl)ethanone
CID 155595563
2-acetyl-3-chloro-5-ethoxybenzonitrile
CID 171001379
5-acetyl-2,3-dichlorobenzonitrile
CID 171007860
ethyl 4-chloro-5-cyano-2-ethoxybenzoate
CID 68871558
methyl 3-chloro-4-cyano-5-ethylbenzoate
CID 134613804
4-acetyl-6-chloro-3-ethoxy-2-pyrrolidin-1-ylbenzonitrile
CID 86677838
1-(2,4-dichloro-5-ethoxyphenyl)ethanone
CID 171007863
2-acetyl-5-ethoxy-4-iodobenzonitrile
CID 131546917
4-acetyl-2-fluoro-6-methoxybenzonitrile
CID 131590815

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-chloro-6-ethoxybenzonitrile?
The IUPAC name of 4-acetyl-2-chloro-6-ethoxybenzonitrile (CID 171001469) is 4-acetyl-2-chloro-6-ethoxybenzonitrile.
What is the SMILES notation for 4-acetyl-2-chloro-6-ethoxybenzonitrile?
The canonical SMILES for 4-acetyl-2-chloro-6-ethoxybenzonitrile is CCOc1cc(C(C)=O)cc(Cl)c1C#N.
What is the InChIKey of 4-acetyl-2-chloro-6-ethoxybenzonitrile?
The InChIKey is GOHQMEWVTCYHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO2/c1-3-15-11-5-8(7(2)14)4-10(12)9(11)6-13/h4-5H,3H2,1-2H3.
What are the key properties of 4-acetyl-2-chloro-6-ethoxybenzonitrile?
4-acetyl-2-chloro-6-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 4-acetyl-2-chloro-6-ethoxybenzonitrile is sourced from PubChem (CID 171001469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).