3,5-dichlorobenzoyl cyanide

C8H3Cl2NO — CID 20510487

IUPAC3,5-dichlorobenzoyl cyanide
SMILESN#CC(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C8H3Cl2NO/c9-6-1-5(8(12)4-11)2-7(10)3-6/h1-3H
InChIKeyHQMFFHQHAQDOHZ-UHFFFAOYSA-N
MW200.02 g/mol
LogP2.70
Rot. Bonds1

About 3,5-dichlorobenzoyl cyanide

3,5-dichlorobenzoyl cyanide (PubChem CID 20510487) has the molecular formula C8H3Cl2NO and a molecular weight of 200.02 g/mol. Its IUPAC name is 3,5-dichlorobenzoyl cyanide.

Molecular Properties

Compound Name3,5-dichlorobenzoyl cyanide
PubChem CID20510487
Molecular FormulaC8H3Cl2NO
Molecular Weight200.02 g/mol
Exact Mass198.96
IUPAC Name3,5-dichlorobenzoyl cyanide
SMILESN#CC(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C8H3Cl2NO/c9-6-1-5(8(12)4-11)2-7(10)3-6/h1-3H
InChIKeyHQMFFHQHAQDOHZ-UHFFFAOYSA-N
XLogP2.70
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.02
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_cyanide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichlorobenzoyl cyanide?
The IUPAC name of 3,5-dichlorobenzoyl cyanide (CID 20510487) is 3,5-dichlorobenzoyl cyanide.
What is the SMILES notation for 3,5-dichlorobenzoyl cyanide?
The canonical SMILES for 3,5-dichlorobenzoyl cyanide is N#CC(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3,5-dichlorobenzoyl cyanide?
The InChIKey is HQMFFHQHAQDOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3Cl2NO/c9-6-1-5(8(12)4-11)2-7(10)3-6/h1-3H.
What are the key properties of 3,5-dichlorobenzoyl cyanide?
3,5-dichlorobenzoyl cyanide has a molecular weight of 200.02 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichlorobenzoyl cyanide is sourced from PubChem (CID 20510487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).