methyl 2-cyano-3-(2-ethylphenyl)prop-2-enoate

C13H13NO2 — CID 86010028

IUPACmethyl 2-cyano-3-(2-ethylphenyl)prop-2-enoate
SMILESCCc1ccccc1C=C(C#N)C(=O)OC
InChIInChI=1S/C13H13NO2/c1-3-10-6-4-5-7-11(10)8-12(9-14)13(15)16-2/h4-8H,3H2,1-2H3
InChIKeyCSYJGTMOCKTHCG-UHFFFAOYSA-N
MW215.25 g/mol
LogP2.33
Rot. Bonds3

About methyl 2-cyano-3-(2-ethylphenyl)prop-2-enoate

methyl 2-cyano-3-(2-ethylphenyl)prop-2-enoate (PubChem CID 86010028) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is methyl 2-cyano-3-(2-ethylphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-cyano-3-(2-ethylphenyl)prop-2-enoate
PubChem CID86010028
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Namemethyl 2-cyano-3-(2-ethylphenyl)prop-2-enoate
SMILESCCc1ccccc1C=C(C#N)C(=O)OC
InChIInChI=1S/C13H13NO2/c1-3-10-6-4-5-7-11(10)8-12(9-14)13(15)16-2/h4-8H,3H2,1-2H3
InChIKeyCSYJGTMOCKTHCG-UHFFFAOYSA-N
XLogP2.33
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate
CID 4778396
methyl 2-cyano-3-(4-ethylphenyl)prop-2-enoate
CID 5047473
methyl (E)-2-cyano-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 6138999
(E)-2-cyano-N-(2,6-diethylphenyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 19175490
methyl (Z)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate
CID 23007391
methyl (Z)-2-cyano-3-isoquinolin-4-ylprop-2-enoate
CID 117072545
methyl 2-cyano-3-quinolin-4-ylprop-2-enoate
CID 91169635
methyl 2-[(E)-3-butoxy-2-cyano-3-oxoprop-1-enyl]benzoate
CID 9366058
methyl (E)-2-cyano-3-[3-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoate
CID 167893561
methyl (E)-2-cyano-3-(2-methylthiophen-3-yl)prop-2-enoate
CID 6159587
2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
CID 139578032
ethyl (Z)-2-cyano-3-[2-[2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoate
CID 10623831

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-3-(2-ethylphenyl)prop-2-enoate?
The IUPAC name of methyl 2-cyano-3-(2-ethylphenyl)prop-2-enoate (CID 86010028) is methyl 2-cyano-3-(2-ethylphenyl)prop-2-enoate.
What is the SMILES notation for methyl 2-cyano-3-(2-ethylphenyl)prop-2-enoate?
The canonical SMILES for methyl 2-cyano-3-(2-ethylphenyl)prop-2-enoate is CCc1ccccc1C=C(C#N)C(=O)OC.
What is the InChIKey of methyl 2-cyano-3-(2-ethylphenyl)prop-2-enoate?
The InChIKey is CSYJGTMOCKTHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c1-3-10-6-4-5-7-11(10)8-12(9-14)13(15)16-2/h4-8H,3H2,1-2H3.
What are the key properties of methyl 2-cyano-3-(2-ethylphenyl)prop-2-enoate?
methyl 2-cyano-3-(2-ethylphenyl)prop-2-enoate has a molecular weight of 215.25 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-3-(2-ethylphenyl)prop-2-enoate is sourced from PubChem (CID 86010028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).