methyl (E)-3-(4-cyanophenyl)-2-methylprop-2-enoate

C12H11NO2 — CID 101164622

IUPACmethyl (E)-3-(4-cyanophenyl)-2-methylprop-2-enoate
SMILESCOC(=O)/C(C)=C/c1ccc(C#N)cc1
InChIInChI=1S/C12H11NO2/c1-9(12(14)15-2)7-10-3-5-11(8-13)6-4-10/h3-7H,1-2H3/b9-7+
InChIKeyHSSINSVAZAGIPK-VQHVLOKHSA-N
MW201.22 g/mol
LogP2.13
Rot. Bonds2

About methyl (E)-3-(4-cyanophenyl)-2-methylprop-2-enoate

methyl (E)-3-(4-cyanophenyl)-2-methylprop-2-enoate (PubChem CID 101164622) has the molecular formula C12H11NO2 and a molecular weight of 201.22 g/mol. Its IUPAC name is methyl (E)-3-(4-cyanophenyl)-2-methylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(4-cyanophenyl)-2-methylprop-2-enoate
PubChem CID101164622
Molecular FormulaC12H11NO2
Molecular Weight201.22 g/mol
Exact Mass201.08
IUPAC Namemethyl (E)-3-(4-cyanophenyl)-2-methylprop-2-enoate
SMILESCOC(=O)/C(C)=C/c1ccc(C#N)cc1
InChIInChI=1S/C12H11NO2/c1-9(12(14)15-2)7-10-3-5-11(8-13)6-4-10/h3-7H,1-2H3/b9-7+
InChIKeyHSSINSVAZAGIPK-VQHVLOKHSA-N
XLogP2.13
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(4-cyanophenyl)-2-methylprop-2-enoic acid
CID 55255959
methyl 2-methyl-3-(4-methylphenyl)prop-2-enoate
CID 71350081
methyl (E)-3-(4-bromophenyl)-2-methylprop-2-enoate
CID 16664756
methyl (E)-4-(4-cyanoanilino)-2-methylbut-2-enoate
CID 103235636
methyl 4-(4-cyano-N-methylanilino)-2-methylbut-2-enoate
CID 77074180
methyl (Z)-3-(4-cyanophenyl)-2-(diethoxyphosphorylmethyl)prop-2-enoate
CID 102579858
methyl (E)-3-(4-dimethylphosphoryloxyphenyl)-2-methylprop-2-enoate
CID 118603699
methyl (E)-3-(4-aminophenyl)-2-methylprop-2-enoate;(E)-2-methyl-3-(4-nitrophenyl)prop-2-enoic acid
CID 158427747
4-[(Z)-2-isocyano-3-oxobut-1-enyl]benzonitrile
CID 58032636
methyl (E)-3-[4-(4-hydrazinyl-4-oxobutoxy)phenyl]-2-methylprop-2-enoate
CID 71148683
4-[(E)-3-oxobut-1-enyl]benzonitrile
CID 11126721
methyl N-[(4-cyanophenyl)methylideneamino]carbamate
CID 833047

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(4-cyanophenyl)-2-methylprop-2-enoate?
The IUPAC name of methyl (E)-3-(4-cyanophenyl)-2-methylprop-2-enoate (CID 101164622) is methyl (E)-3-(4-cyanophenyl)-2-methylprop-2-enoate.
What is the SMILES notation for methyl (E)-3-(4-cyanophenyl)-2-methylprop-2-enoate?
The canonical SMILES for methyl (E)-3-(4-cyanophenyl)-2-methylprop-2-enoate is COC(=O)/C(C)=C/c1ccc(C#N)cc1.
What is the InChIKey of methyl (E)-3-(4-cyanophenyl)-2-methylprop-2-enoate?
The InChIKey is HSSINSVAZAGIPK-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H11NO2/c1-9(12(14)15-2)7-10-3-5-11(8-13)6-4-10/h3-7H,1-2H3/b9-7+.
What are the key properties of methyl (E)-3-(4-cyanophenyl)-2-methylprop-2-enoate?
methyl (E)-3-(4-cyanophenyl)-2-methylprop-2-enoate has a molecular weight of 201.22 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(4-cyanophenyl)-2-methylprop-2-enoate is sourced from PubChem (CID 101164622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).