cyanomethyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate

C13H10N2O4 — CID 2597534

IUPACcyanomethyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESC[C@@H](C(=O)OCC#N)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H10N2O4/c1-8(13(18)19-7-6-14)15-11(16)9-4-2-3-5-10(9)12(15)17/h2-5,8H,7H2,1H3/t8-/m0/s1
InChIKeyPBWXMWHMVJDQJY-QMMMGPOBSA-N
MW258.23 g/mol
LogP0.74
Rot. Bonds3

About cyanomethyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate

cyanomethyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 2597534) has the molecular formula C13H10N2O4 and a molecular weight of 258.23 g/mol. Its IUPAC name is cyanomethyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Namecyanomethyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID2597534
Molecular FormulaC13H10N2O4
Molecular Weight258.23 g/mol
Exact Mass258.06
IUPAC Namecyanomethyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESC[C@@H](C(=O)OCC#N)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H10N2O4/c1-8(13(18)19-7-6-14)15-11(16)9-4-2-3-5-10(9)12(15)17/h2-5,8H,7H2,1H3/t8-/m0/s1
InChIKeyPBWXMWHMVJDQJY-QMMMGPOBSA-N
XLogP0.74
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-oxopropyl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 42970136
propan-2-yl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 75674147
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597192
2-methylsulfanylethyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 102250503
phenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 695300
(4-cyanophenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 3421526
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2391654
(4-fluorophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 3559613
(4-propan-2-ylphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926839
ethenyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 693846
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926563
[(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926560

Frequently Asked Questions

What is the IUPAC name of cyanomethyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of cyanomethyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate (CID 2597534) is cyanomethyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for cyanomethyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for cyanomethyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate is C[C@@H](C(=O)OCC#N)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of cyanomethyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is PBWXMWHMVJDQJY-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H10N2O4/c1-8(13(18)19-7-6-14)15-11(16)9-4-2-3-5-10(9)12(15)17/h2-5,8H,7H2,1H3/t8-/m0/s1.
What are the key properties of cyanomethyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
cyanomethyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 258.23 g/mol, XLogP of 0.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 2597534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).