methyl 2-cyano-2-phenylbutanoate

C12H13NO2 — CID 11229461

IUPACmethyl 2-cyano-2-phenylbutanoate
SMILESCCC(C#N)(C(=O)OC)c1ccccc1
InChIInChI=1S/C12H13NO2/c1-3-12(9-13,11(14)15-2)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3
InChIKeyQCQKFMJKGAXAMV-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.03
Rot. Bonds3

About methyl 2-cyano-2-phenylbutanoate

methyl 2-cyano-2-phenylbutanoate (PubChem CID 11229461) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is methyl 2-cyano-2-phenylbutanoate.

Molecular Properties

Compound Namemethyl 2-cyano-2-phenylbutanoate
PubChem CID11229461
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Namemethyl 2-cyano-2-phenylbutanoate
SMILESCCC(C#N)(C(=O)OC)c1ccccc1
InChIInChI=1S/C12H13NO2/c1-3-12(9-13,11(14)15-2)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3
InChIKeyQCQKFMJKGAXAMV-UHFFFAOYSA-N
XLogP2.03
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-2-phenylbutanoate?
The IUPAC name of methyl 2-cyano-2-phenylbutanoate (CID 11229461) is methyl 2-cyano-2-phenylbutanoate.
What is the SMILES notation for methyl 2-cyano-2-phenylbutanoate?
The canonical SMILES for methyl 2-cyano-2-phenylbutanoate is CCC(C#N)(C(=O)OC)c1ccccc1.
What is the InChIKey of methyl 2-cyano-2-phenylbutanoate?
The InChIKey is QCQKFMJKGAXAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-3-12(9-13,11(14)15-2)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3.
What are the key properties of methyl 2-cyano-2-phenylbutanoate?
methyl 2-cyano-2-phenylbutanoate has a molecular weight of 203.24 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-2-phenylbutanoate is sourced from PubChem (CID 11229461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).