methyl 2-(4-amino-3-cyanophenyl)-2-methylpropanoate

C12H14N2O2 — CID 82014655

IUPACmethyl 2-(4-amino-3-cyanophenyl)-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1ccc(N)c(C#N)c1
InChIInChI=1S/C12H14N2O2/c1-12(2,11(15)16-3)9-4-5-10(14)8(6-9)7-13/h4-6H,14H2,1-3H3
InChIKeyXULLSNSMBCCXPT-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.59
Rot. Bonds2

About methyl 2-(4-amino-3-cyanophenyl)-2-methylpropanoate

methyl 2-(4-amino-3-cyanophenyl)-2-methylpropanoate (PubChem CID 82014655) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is methyl 2-(4-amino-3-cyanophenyl)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-(4-amino-3-cyanophenyl)-2-methylpropanoate
PubChem CID82014655
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Namemethyl 2-(4-amino-3-cyanophenyl)-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1ccc(N)c(C#N)c1
InChIInChI=1S/C12H14N2O2/c1-12(2,11(15)16-3)9-4-5-10(14)8(6-9)7-13/h4-6H,14H2,1-3H3
InChIKeyXULLSNSMBCCXPT-UHFFFAOYSA-N
XLogP1.59
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-amino-3-cyanophenyl)-2-methylpropanoate?
The IUPAC name of methyl 2-(4-amino-3-cyanophenyl)-2-methylpropanoate (CID 82014655) is methyl 2-(4-amino-3-cyanophenyl)-2-methylpropanoate.
What is the SMILES notation for methyl 2-(4-amino-3-cyanophenyl)-2-methylpropanoate?
The canonical SMILES for methyl 2-(4-amino-3-cyanophenyl)-2-methylpropanoate is COC(=O)C(C)(C)c1ccc(N)c(C#N)c1.
What is the InChIKey of methyl 2-(4-amino-3-cyanophenyl)-2-methylpropanoate?
The InChIKey is XULLSNSMBCCXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-12(2,11(15)16-3)9-4-5-10(14)8(6-9)7-13/h4-6H,14H2,1-3H3.
What are the key properties of methyl 2-(4-amino-3-cyanophenyl)-2-methylpropanoate?
methyl 2-(4-amino-3-cyanophenyl)-2-methylpropanoate has a molecular weight of 218.26 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-amino-3-cyanophenyl)-2-methylpropanoate is sourced from PubChem (CID 82014655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).