methyl 4-(2-cyanoacetyl)benzoate

C11H9NO3 — CID 736021

IUPACmethyl 4-(2-cyanoacetyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)CC#N)cc1
InChIInChI=1S/C11H9NO3/c1-15-11(14)9-4-2-8(3-5-9)10(13)6-7-12/h2-5H,6H2,1H3
InChIKeyCTZGTFNYYYZXTE-UHFFFAOYSA-N
MW203.20 g/mol
LogP1.57
Rot. Bonds3

About methyl 4-(2-cyanoacetyl)benzoate

methyl 4-(2-cyanoacetyl)benzoate (PubChem CID 736021) has the molecular formula C11H9NO3 and a molecular weight of 203.20 g/mol. Its IUPAC name is methyl 4-(2-cyanoacetyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2-cyanoacetyl)benzoate
PubChem CID736021
Molecular FormulaC11H9NO3
Molecular Weight203.20 g/mol
Exact Mass203.06
IUPAC Namemethyl 4-(2-cyanoacetyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)CC#N)cc1
InChIInChI=1S/C11H9NO3/c1-15-11(14)9-4-2-8(3-5-9)10(13)6-7-12/h2-5H,6H2,1H3
InChIKeyCTZGTFNYYYZXTE-UHFFFAOYSA-N
XLogP1.57
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-cyanoacetyl)benzoate?
The IUPAC name of methyl 4-(2-cyanoacetyl)benzoate (CID 736021) is methyl 4-(2-cyanoacetyl)benzoate.
What is the SMILES notation for methyl 4-(2-cyanoacetyl)benzoate?
The canonical SMILES for methyl 4-(2-cyanoacetyl)benzoate is COC(=O)c1ccc(C(=O)CC#N)cc1.
What is the InChIKey of methyl 4-(2-cyanoacetyl)benzoate?
The InChIKey is CTZGTFNYYYZXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3/c1-15-11(14)9-4-2-8(3-5-9)10(13)6-7-12/h2-5H,6H2,1H3.
What are the key properties of methyl 4-(2-cyanoacetyl)benzoate?
methyl 4-(2-cyanoacetyl)benzoate has a molecular weight of 203.20 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-cyanoacetyl)benzoate is sourced from PubChem (CID 736021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).