ethyl 2-(3-chloropropanoyl)-5-cyanobenzoate

C13H12ClNO3 — CID 134645141

IUPACethyl 2-(3-chloropropanoyl)-5-cyanobenzoate
SMILESCCOC(=O)c1cc(C#N)ccc1C(=O)CCCl
InChIInChI=1S/C13H12ClNO3/c1-2-18-13(17)11-7-9(8-15)3-4-10(11)12(16)5-6-14/h3-4,7H,2,5-6H2,1H3
InChIKeyNXZLWJXPPHFING-UHFFFAOYSA-N
MW265.70 g/mol
LogP2.55
Rot. Bonds5

About ethyl 2-(3-chloropropanoyl)-5-cyanobenzoate

ethyl 2-(3-chloropropanoyl)-5-cyanobenzoate (PubChem CID 134645141) has the molecular formula C13H12ClNO3 and a molecular weight of 265.70 g/mol. Its IUPAC name is ethyl 2-(3-chloropropanoyl)-5-cyanobenzoate.

Molecular Properties

Compound Nameethyl 2-(3-chloropropanoyl)-5-cyanobenzoate
PubChem CID134645141
Molecular FormulaC13H12ClNO3
Molecular Weight265.70 g/mol
Exact Mass265.05
IUPAC Nameethyl 2-(3-chloropropanoyl)-5-cyanobenzoate
SMILESCCOC(=O)c1cc(C#N)ccc1C(=O)CCCl
InChIInChI=1S/C13H12ClNO3/c1-2-18-13(17)11-7-9(8-15)3-4-10(11)12(16)5-6-14/h3-4,7H,2,5-6H2,1H3
InChIKeyNXZLWJXPPHFING-UHFFFAOYSA-N
XLogP2.55
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3-chloropropanoyl)-5-methylbenzoate
CID 134631759
ethyl 5-cyano-2-methoxybenzoate
CID 117275313
ethyl 4-(chloromethyl)-2-(3-chloropropanoyl)benzoate
CID 134649219
ethyl 4-(3-chloropropanoyl)-2-(cyanomethyl)benzoate
CID 134641816
ethyl 2-chloro-3-(3-chloropropanoyl)benzoate
CID 134643144
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
ethyl 2-(4-aminophenyl)sulfanyl-5-cyanobenzoate
CID 91878316
ethyl 4-cyano-2-(2-triethoxysilylethyl)benzoate
CID 101047421
ethyl 4-chloro-3-cyano-2-methylbenzoate
CID 134651030
ethyl 5-cyano-2-methylpyridine-3-carboxylate
CID 14898892
ethyl 2-[4-(3-chloropropanoyl)-3-methylphenyl]acetate
CID 134633166
4-(4-cyano-2-ethoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878266

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloropropanoyl)-5-cyanobenzoate?
The IUPAC name of ethyl 2-(3-chloropropanoyl)-5-cyanobenzoate (CID 134645141) is ethyl 2-(3-chloropropanoyl)-5-cyanobenzoate.
What is the SMILES notation for ethyl 2-(3-chloropropanoyl)-5-cyanobenzoate?
The canonical SMILES for ethyl 2-(3-chloropropanoyl)-5-cyanobenzoate is CCOC(=O)c1cc(C#N)ccc1C(=O)CCCl.
What is the InChIKey of ethyl 2-(3-chloropropanoyl)-5-cyanobenzoate?
The InChIKey is NXZLWJXPPHFING-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO3/c1-2-18-13(17)11-7-9(8-15)3-4-10(11)12(16)5-6-14/h3-4,7H,2,5-6H2,1H3.
What are the key properties of ethyl 2-(3-chloropropanoyl)-5-cyanobenzoate?
ethyl 2-(3-chloropropanoyl)-5-cyanobenzoate has a molecular weight of 265.70 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chloropropanoyl)-5-cyanobenzoate is sourced from PubChem (CID 134645141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).