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

C12H10ClNO3 — CID 134648765

IUPACmethyl 3-(2-chloropropanoyl)-5-cyanobenzoate
SMILESCOC(=O)c1cc(C#N)cc(C(=O)C(C)Cl)c1
InChIInChI=1S/C12H10ClNO3/c1-7(13)11(15)9-3-8(6-14)4-10(5-9)12(16)17-2/h3-5,7H,1-2H3
InChIKeyIRCVJUAMZOYWGT-UHFFFAOYSA-N
MW251.67 g/mol
LogP2.15
Rot. Bonds3

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

methyl 3-(2-chloropropanoyl)-5-cyanobenzoate (PubChem CID 134648765) has the molecular formula C12H10ClNO3 and a molecular weight of 251.67 g/mol. Its IUPAC name is methyl 3-(2-chloropropanoyl)-5-cyanobenzoate.

Molecular Properties

Compound Namemethyl 3-(2-chloropropanoyl)-5-cyanobenzoate
PubChem CID134648765
Molecular FormulaC12H10ClNO3
Molecular Weight251.67 g/mol
Exact Mass251.03
IUPAC Namemethyl 3-(2-chloropropanoyl)-5-cyanobenzoate
SMILESCOC(=O)c1cc(C#N)cc(C(=O)C(C)Cl)c1
InChIInChI=1S/C12H10ClNO3/c1-7(13)11(15)9-3-8(6-14)4-10(5-9)12(16)17-2/h3-5,7H,1-2H3
InChIKeyIRCVJUAMZOYWGT-UHFFFAOYSA-N
XLogP2.15
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-chloropropanoyl)-5-cyanobenzoate?
The IUPAC name of methyl 3-(2-chloropropanoyl)-5-cyanobenzoate (CID 134648765) is methyl 3-(2-chloropropanoyl)-5-cyanobenzoate.
What is the SMILES notation for methyl 3-(2-chloropropanoyl)-5-cyanobenzoate?
The canonical SMILES for methyl 3-(2-chloropropanoyl)-5-cyanobenzoate is COC(=O)c1cc(C#N)cc(C(=O)C(C)Cl)c1.
What is the InChIKey of methyl 3-(2-chloropropanoyl)-5-cyanobenzoate?
The InChIKey is IRCVJUAMZOYWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO3/c1-7(13)11(15)9-3-8(6-14)4-10(5-9)12(16)17-2/h3-5,7H,1-2H3.
What are the key properties of methyl 3-(2-chloropropanoyl)-5-cyanobenzoate?
methyl 3-(2-chloropropanoyl)-5-cyanobenzoate has a molecular weight of 251.67 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-chloropropanoyl)-5-cyanobenzoate is sourced from PubChem (CID 134648765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).