(2,6-dichlorophenyl) 3-cyanopropanoate

C10H7Cl2NO2 — CID 82117975

IUPAC(2,6-dichlorophenyl) 3-cyanopropanoate
SMILESN#CCCC(=O)Oc1c(Cl)cccc1Cl
InChIInChI=1S/C10H7Cl2NO2/c11-7-3-1-4-8(12)10(7)15-9(14)5-2-6-13/h1,3-4H,2,5H2
InChIKeyAQJJOYQQQRPYAS-UHFFFAOYSA-N
MW244.08 g/mol
LogP3.20
Rot. Bonds3

About (2,6-dichlorophenyl) 3-cyanopropanoate

(2,6-dichlorophenyl) 3-cyanopropanoate (PubChem CID 82117975) has the molecular formula C10H7Cl2NO2 and a molecular weight of 244.08 g/mol. Its IUPAC name is (2,6-dichlorophenyl) 3-cyanopropanoate.

Molecular Properties

Compound Name(2,6-dichlorophenyl) 3-cyanopropanoate
PubChem CID82117975
Molecular FormulaC10H7Cl2NO2
Molecular Weight244.08 g/mol
Exact Mass242.99
IUPAC Name(2,6-dichlorophenyl) 3-cyanopropanoate
SMILESN#CCCC(=O)Oc1c(Cl)cccc1Cl
InChIInChI=1S/C10H7Cl2NO2/c11-7-3-1-4-8(12)10(7)15-9(14)5-2-6-13/h1,3-4H,2,5H2
InChIKeyAQJJOYQQQRPYAS-UHFFFAOYSA-N
XLogP3.20
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.08
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,6-dichlorophenyl) 3-cyanopropanoate?
The IUPAC name of (2,6-dichlorophenyl) 3-cyanopropanoate (CID 82117975) is (2,6-dichlorophenyl) 3-cyanopropanoate.
What is the SMILES notation for (2,6-dichlorophenyl) 3-cyanopropanoate?
The canonical SMILES for (2,6-dichlorophenyl) 3-cyanopropanoate is N#CCCC(=O)Oc1c(Cl)cccc1Cl.
What is the InChIKey of (2,6-dichlorophenyl) 3-cyanopropanoate?
The InChIKey is AQJJOYQQQRPYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2NO2/c11-7-3-1-4-8(12)10(7)15-9(14)5-2-6-13/h1,3-4H,2,5H2.
What are the key properties of (2,6-dichlorophenyl) 3-cyanopropanoate?
(2,6-dichlorophenyl) 3-cyanopropanoate has a molecular weight of 244.08 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dichlorophenyl) 3-cyanopropanoate is sourced from PubChem (CID 82117975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).