methyl (E)-3-(5-cyano-2-methylphenyl)prop-2-enoate

C12H11NO2 — CID 118276916

IUPACmethyl (E)-3-(5-cyano-2-methylphenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(C#N)ccc1C
InChIInChI=1S/C12H11NO2/c1-9-3-4-10(8-13)7-11(9)5-6-12(14)15-2/h3-7H,1-2H3/b6-5+
InChIKeyMXJIRZJSLSHLFD-AATRIKPKSA-N
MW201.22 g/mol
LogP2.05
Rot. Bonds2

About methyl (E)-3-(5-cyano-2-methylphenyl)prop-2-enoate

methyl (E)-3-(5-cyano-2-methylphenyl)prop-2-enoate (PubChem CID 118276916) has the molecular formula C12H11NO2 and a molecular weight of 201.22 g/mol. Its IUPAC name is methyl (E)-3-(5-cyano-2-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(5-cyano-2-methylphenyl)prop-2-enoate
PubChem CID118276916
Molecular FormulaC12H11NO2
Molecular Weight201.22 g/mol
Exact Mass201.08
IUPAC Namemethyl (E)-3-(5-cyano-2-methylphenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(C#N)ccc1C
InChIInChI=1S/C12H11NO2/c1-9-3-4-10(8-13)7-11(9)5-6-12(14)15-2/h3-7H,1-2H3/b6-5+
InChIKeyMXJIRZJSLSHLFD-AATRIKPKSA-N
XLogP2.05
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 ≤ 52.05
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

methyl 3-(4-cyano-2-methylphenyl)prop-2-enoate
CID 71376177
methyl 5-cyano-2-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate
CID 23076856
methyl (E)-3-(5-methoxy-2-methylphenyl)prop-2-enoate
CID 13415110
3-(3-methoxy-3-oxoprop-1-enyl)-4-methylbenzoic acid
CID 169479183
methyl 3-[2-(2-aminoethoxy)-4-cyanophenyl]prop-2-enoate
CID 174401591
4-methyl-3-[(Z)-3-methylidenepent-1-enyl]benzonitrile
CID 144517363
ethyl 3-(2-amino-5-cyanophenyl)prop-2-enoate
CID 169480310
ethyl 3-(4-cyano-2-methoxyphenyl)prop-2-enoate
CID 169481283
methyl N-(5-cyano-2-methylphenyl)carbamate
CID 62065723
methyl 3-(2-cyano-4-fluorophenyl)prop-2-enoate
CID 54125963
methyl 2-(5-cyano-2-methylanilino)-2-oxoacetate
CID 112617117
methyl 3-(4-acetyl-5-hydroxy-2-methylphenyl)prop-2-enoate
CID 169479364

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(5-cyano-2-methylphenyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(5-cyano-2-methylphenyl)prop-2-enoate (CID 118276916) is methyl (E)-3-(5-cyano-2-methylphenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(5-cyano-2-methylphenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(5-cyano-2-methylphenyl)prop-2-enoate is COC(=O)/C=C/c1cc(C#N)ccc1C.
What is the InChIKey of methyl (E)-3-(5-cyano-2-methylphenyl)prop-2-enoate?
The InChIKey is MXJIRZJSLSHLFD-AATRIKPKSA-N. The full InChI is InChI=1S/C12H11NO2/c1-9-3-4-10(8-13)7-11(9)5-6-12(14)15-2/h3-7H,1-2H3/b6-5+.
What are the key properties of methyl (E)-3-(5-cyano-2-methylphenyl)prop-2-enoate?
methyl (E)-3-(5-cyano-2-methylphenyl)prop-2-enoate has a molecular weight of 201.22 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(5-cyano-2-methylphenyl)prop-2-enoate is sourced from PubChem (CID 118276916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).