benzyl 2-cyano-3-methylbut-2-enoate

C13H13NO2 — CID 58322046

IUPACbenzyl 2-cyano-3-methylbut-2-enoate
SMILESCC(C)=C(C#N)C(=O)OCc1ccccc1
InChIInChI=1S/C13H13NO2/c1-10(2)12(8-14)13(15)16-9-11-6-4-3-5-7-11/h3-7H,9H2,1-2H3
InChIKeyUVCVNBFWTTXEMC-UHFFFAOYSA-N
MW215.25 g/mol
LogP2.59
Rot. Bonds3

About benzyl 2-cyano-3-methylbut-2-enoate

benzyl 2-cyano-3-methylbut-2-enoate (PubChem CID 58322046) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is benzyl 2-cyano-3-methylbut-2-enoate.

Molecular Properties

Compound Namebenzyl 2-cyano-3-methylbut-2-enoate
PubChem CID58322046
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Namebenzyl 2-cyano-3-methylbut-2-enoate
SMILESCC(C)=C(C#N)C(=O)OCc1ccccc1
InChIInChI=1S/C13H13NO2/c1-10(2)12(8-14)13(15)16-9-11-6-4-3-5-7-11/h3-7H,9H2,1-2H3
InChIKeyUVCVNBFWTTXEMC-UHFFFAOYSA-N
XLogP2.59
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 ≤ 52.59
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

benzyl acetate;molecular nitrogen
CID 174861862
furan-3-ylmethyl (Z)-2-cyano-3-hydroxybut-2-enoate
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CID 151562822
benzyl acetate
CID 8785
benzyl 2-methylprop-2-enoate;hydrofluoride
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3-phenylmethoxybut-2-en-2-yloxymethylbenzene
CID 86006666
benzyl acetate;formonitrile
CID 175329925
benzyl 2-methylprop-2-enoate;butane
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benzyl 2-methyl(113C)prop-2-enoate;benzyl 2-oxo(113C)propanoate
CID 161249019
benzyl (3S)-3-amino-2-oxo-4-phenylbutanoate
CID 22822919
dimethyl 2-[4-(1-cyano-2-oxo-2-phenylmethoxyethylidene)cyclohexa-2,5-dien-1-ylidene]propanedioate
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Frequently Asked Questions

What is the IUPAC name of benzyl 2-cyano-3-methylbut-2-enoate?
The IUPAC name of benzyl 2-cyano-3-methylbut-2-enoate (CID 58322046) is benzyl 2-cyano-3-methylbut-2-enoate.
What is the SMILES notation for benzyl 2-cyano-3-methylbut-2-enoate?
The canonical SMILES for benzyl 2-cyano-3-methylbut-2-enoate is CC(C)=C(C#N)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-cyano-3-methylbut-2-enoate?
The InChIKey is UVCVNBFWTTXEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c1-10(2)12(8-14)13(15)16-9-11-6-4-3-5-7-11/h3-7H,9H2,1-2H3.
What are the key properties of benzyl 2-cyano-3-methylbut-2-enoate?
benzyl 2-cyano-3-methylbut-2-enoate has a molecular weight of 215.25 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-cyano-3-methylbut-2-enoate is sourced from PubChem (CID 58322046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).