5-acetyl-2,3-dichlorobenzonitrile

C9H5Cl2NO — CID 171007860

IUPAC5-acetyl-2,3-dichlorobenzonitrile
SMILESCC(=O)c1cc(Cl)c(Cl)c(C#N)c1
InChIInChI=1S/C9H5Cl2NO/c1-5(13)6-2-7(4-12)9(11)8(10)3-6/h2-3H,1H3
InChIKeyPJXRKOQBKDQDGF-UHFFFAOYSA-N
MW214.05 g/mol
LogP3.07
Rot. Bonds1

About 5-acetyl-2,3-dichlorobenzonitrile

5-acetyl-2,3-dichlorobenzonitrile (PubChem CID 171007860) has the molecular formula C9H5Cl2NO and a molecular weight of 214.05 g/mol. Its IUPAC name is 5-acetyl-2,3-dichlorobenzonitrile.

Molecular Properties

Compound Name5-acetyl-2,3-dichlorobenzonitrile
PubChem CID171007860
Molecular FormulaC9H5Cl2NO
Molecular Weight214.05 g/mol
Exact Mass212.97
IUPAC Name5-acetyl-2,3-dichlorobenzonitrile
SMILESCC(=O)c1cc(Cl)c(Cl)c(C#N)c1
InChIInChI=1S/C9H5Cl2NO/c1-5(13)6-2-7(4-12)9(11)8(10)3-6/h2-3H,1H3
InChIKeyPJXRKOQBKDQDGF-UHFFFAOYSA-N
XLogP3.07
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.05
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-acetyl-2-chloro-6-methylbenzonitrile
CID 171003683
2,3,5-trichlorobenzonitrile
CID 19800061
4-acetyl-2-chloro-6-ethoxybenzonitrile
CID 171001469
acetic acid;2,3-dichlorobenzonitrile
CID 175302579
1-[3,4-dichloro-5-(trifluoromethyl)phenyl]ethanone
CID 70700251
5-acetyl-2-chloro-4-methylbenzonitrile
CID 55255005
5-acetyl-2-chloro-4-fluorobenzonitrile
CID 171005519
4-acetyl-5-bromo-2-chlorobenzonitrile
CID 171001485
2-acetyl-5-amino-3-chlorobenzonitrile
CID 171018416
4-acetyl-2-chloro-5-iodobenzonitrile
CID 171009959
1-(4-azido-3,5-dichlorophenyl)ethanone
CID 54201819
5-acetyl-2-sulfanylbenzonitrile
CID 22351660

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2,3-dichlorobenzonitrile?
The IUPAC name of 5-acetyl-2,3-dichlorobenzonitrile (CID 171007860) is 5-acetyl-2,3-dichlorobenzonitrile.
What is the SMILES notation for 5-acetyl-2,3-dichlorobenzonitrile?
The canonical SMILES for 5-acetyl-2,3-dichlorobenzonitrile is CC(=O)c1cc(Cl)c(Cl)c(C#N)c1.
What is the InChIKey of 5-acetyl-2,3-dichlorobenzonitrile?
The InChIKey is PJXRKOQBKDQDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl2NO/c1-5(13)6-2-7(4-12)9(11)8(10)3-6/h2-3H,1H3.
What are the key properties of 5-acetyl-2,3-dichlorobenzonitrile?
5-acetyl-2,3-dichlorobenzonitrile has a molecular weight of 214.05 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2,3-dichlorobenzonitrile is sourced from PubChem (CID 171007860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).