methyl 2-benzyl-2-cyanopent-4-enoate

C14H15NO2 — CID 122226201

IUPACmethyl 2-benzyl-2-cyanopent-4-enoate
SMILESC=CCC(C#N)(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C14H15NO2/c1-3-9-14(11-15,13(16)17-2)10-12-7-5-4-6-8-12/h3-8H,1,9-10H2,2H3
InChIKeyGIGSSTBGCFXRKZ-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.49
Rot. Bonds5

About methyl 2-benzyl-2-cyanopent-4-enoate

methyl 2-benzyl-2-cyanopent-4-enoate (PubChem CID 122226201) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is methyl 2-benzyl-2-cyanopent-4-enoate.

Molecular Properties

Compound Namemethyl 2-benzyl-2-cyanopent-4-enoate
PubChem CID122226201
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Namemethyl 2-benzyl-2-cyanopent-4-enoate
SMILESC=CCC(C#N)(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C14H15NO2/c1-3-9-14(11-15,13(16)17-2)10-12-7-5-4-6-8-12/h3-8H,1,9-10H2,2H3
InChIKeyGIGSSTBGCFXRKZ-UHFFFAOYSA-N
XLogP2.49
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-cyano-2-methyl-3-phenylpropanoate
CID 11790291
methyl 3-(4-tert-butylphenyl)-2-[(4-tert-butylphenyl)methyl]-2-cyanopropanoate
CID 44819689
methyl 2-benzyl-2-(benzylideneamino)pent-4-enoate
CID 18722156
methyl (2S)-2-benzyl-2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 18648848
(2S)-2-benzyl-2-(methoxycarbonylamino)pent-4-enoic acid
CID 67855850
methyl 2-benzyl-2-[(4-methylbenzoyl)amino]pent-4-enoate
CID 102084219
dimethyl 2-[(2-cyanophenyl)methyl]-2-prop-2-enylpropanedioate
CID 10946103
methyl (2S)-2-phenyl-2-prop-2-enoxypent-4-enoate
CID 101079952
ethyl 2-benzyl-2-cyano-3-(4-fluorophenyl)propanoate
CID 175273324
3-benzyl-3-prop-2-enylpentane-2,4-dione
CID 154723587
[(E)-3-phenylprop-2-enyl] 2-cyano-2-prop-2-enylpent-4-enoate
CID 102172798
dimethyl 2-amino-2-benzylpropanedioate
CID 134836854

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-2-cyanopent-4-enoate?
The IUPAC name of methyl 2-benzyl-2-cyanopent-4-enoate (CID 122226201) is methyl 2-benzyl-2-cyanopent-4-enoate.
What is the SMILES notation for methyl 2-benzyl-2-cyanopent-4-enoate?
The canonical SMILES for methyl 2-benzyl-2-cyanopent-4-enoate is C=CCC(C#N)(Cc1ccccc1)C(=O)OC.
What is the InChIKey of methyl 2-benzyl-2-cyanopent-4-enoate?
The InChIKey is GIGSSTBGCFXRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-3-9-14(11-15,13(16)17-2)10-12-7-5-4-6-8-12/h3-8H,1,9-10H2,2H3.
What are the key properties of methyl 2-benzyl-2-cyanopent-4-enoate?
methyl 2-benzyl-2-cyanopent-4-enoate has a molecular weight of 229.28 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzyl-2-cyanopent-4-enoate is sourced from PubChem (CID 122226201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).