dimethyl 2-[(2-cyanophenyl)methyl]-2-prop-2-enylpropanedioate

C16H17NO4 — CID 10946103

IUPACdimethyl 2-[(2-cyanophenyl)methyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(Cc1ccccc1C#N)(C(=O)OC)C(=O)OC
InChIInChI=1S/C16H17NO4/c1-4-9-16(14(18)20-2,15(19)21-3)10-12-7-5-6-8-13(12)11-17/h4-8H,1,9-10H2,2-3H3
InChIKeyXLZHGTSSTSONOG-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.01
Rot. Bonds6

About dimethyl 2-[(2-cyanophenyl)methyl]-2-prop-2-enylpropanedioate

dimethyl 2-[(2-cyanophenyl)methyl]-2-prop-2-enylpropanedioate (PubChem CID 10946103) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is dimethyl 2-[(2-cyanophenyl)methyl]-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2-cyanophenyl)methyl]-2-prop-2-enylpropanedioate
PubChem CID10946103
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Namedimethyl 2-[(2-cyanophenyl)methyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(Cc1ccccc1C#N)(C(=O)OC)C(=O)OC
InChIInChI=1S/C16H17NO4/c1-4-9-16(14(18)20-2,15(19)21-3)10-12-7-5-6-8-13(12)11-17/h4-8H,1,9-10H2,2-3H3
InChIKeyXLZHGTSSTSONOG-UHFFFAOYSA-N
XLogP2.01
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

CID 101238236
CID 101238236
methyl 2-benzyl-2-cyanopent-4-enoate
CID 122226201
dimethyl 2-(3-phenylprop-2-ynyl)-2-prop-2-enylpropanedioate
CID 11196924
tetramethyl (6E)-dodeca-1,6,11-triene-3,3,8,8-tetracarboxylate
CID 11349994
dimethyl 2-buta-2,3-dienyl-2-[[2-[3-methoxy-2-methoxycarbonyl-2-[[2-[3-methoxy-2-methoxycarbonyl-2-[[2-(3-methoxy-2-methoxycarbonyl-3-oxopropyl)phenyl]methyl]-3-oxopropyl]phenyl]methyl]-3-oxopropyl]phenyl]methyl]propanedioate
CID 102496440
dimethyl 2-[(E)-but-2-enyl]-2-prop-2-enylpropanedioate
CID 10609285
2-[3-(2-cyanophenyl)-2-oxopropyl]benzonitrile
CID 13459099
dimethyl 2-(2-oxopropyl)-2-prop-2-enylpropanedioate
CID 46895391
3-benzyl-3-prop-2-enylpentane-2,4-dione
CID 154723587
methyl 4-[(2-cyanophenyl)methylsulfanyl]butanoate
CID 82178721
methyl 2-(3-cyano-2-methoxyphenyl)acetate
CID 134658149
dimethyl 2,2-bis(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)propanedioate
CID 54556119

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2-cyanophenyl)methyl]-2-prop-2-enylpropanedioate?
The IUPAC name of dimethyl 2-[(2-cyanophenyl)methyl]-2-prop-2-enylpropanedioate (CID 10946103) is dimethyl 2-[(2-cyanophenyl)methyl]-2-prop-2-enylpropanedioate.
What is the SMILES notation for dimethyl 2-[(2-cyanophenyl)methyl]-2-prop-2-enylpropanedioate?
The canonical SMILES for dimethyl 2-[(2-cyanophenyl)methyl]-2-prop-2-enylpropanedioate is C=CCC(Cc1ccccc1C#N)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(2-cyanophenyl)methyl]-2-prop-2-enylpropanedioate?
The InChIKey is XLZHGTSSTSONOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-4-9-16(14(18)20-2,15(19)21-3)10-12-7-5-6-8-13(12)11-17/h4-8H,1,9-10H2,2-3H3.
What are the key properties of dimethyl 2-[(2-cyanophenyl)methyl]-2-prop-2-enylpropanedioate?
dimethyl 2-[(2-cyanophenyl)methyl]-2-prop-2-enylpropanedioate has a molecular weight of 287.32 g/mol, XLogP of 2.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2-cyanophenyl)methyl]-2-prop-2-enylpropanedioate is sourced from PubChem (CID 10946103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).