methyl 4-(cyanomethyl)benzoate

C10H9NO2 — CID 848548

IUPACmethyl 4-(cyanomethyl)benzoate
SMILESCOC(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C10H9NO2/c1-13-10(12)9-4-2-8(3-5-9)6-7-11/h2-5H,6H2,1H3
InChIKeyXRZGMNGGCZTNGE-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.54
Rot. Bonds2

About methyl 4-(cyanomethyl)benzoate

methyl 4-(cyanomethyl)benzoate (PubChem CID 848548) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is methyl 4-(cyanomethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(cyanomethyl)benzoate
PubChem CID848548
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Namemethyl 4-(cyanomethyl)benzoate
SMILESCOC(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C10H9NO2/c1-13-10(12)9-4-2-8(3-5-9)6-7-11/h2-5H,6H2,1H3
InChIKeyXRZGMNGGCZTNGE-UHFFFAOYSA-N
XLogP1.54
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(cyanomethyl)benzoate?
The IUPAC name of methyl 4-(cyanomethyl)benzoate (CID 848548) is methyl 4-(cyanomethyl)benzoate.
What is the SMILES notation for methyl 4-(cyanomethyl)benzoate?
The canonical SMILES for methyl 4-(cyanomethyl)benzoate is COC(=O)c1ccc(CC#N)cc1.
What is the InChIKey of methyl 4-(cyanomethyl)benzoate?
The InChIKey is XRZGMNGGCZTNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c1-13-10(12)9-4-2-8(3-5-9)6-7-11/h2-5H,6H2,1H3.
What are the key properties of methyl 4-(cyanomethyl)benzoate?
methyl 4-(cyanomethyl)benzoate has a molecular weight of 175.19 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(cyanomethyl)benzoate is sourced from PubChem (CID 848548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).