methyl 3-[1-cyano-3-oxo-6-(trifluoromethyl)-1H-isoindol-2-yl]propanoate

C14H11F3N2O3 — CID 110449065

IUPACmethyl 3-[1-cyano-3-oxo-6-(trifluoromethyl)-1H-isoindol-2-yl]propanoate
SMILESCOC(=O)CCN1C(=O)c2ccc(C(F)(F)F)cc2C1C#N
InChIInChI=1S/C14H11F3N2O3/c1-22-12(20)4-5-19-11(7-18)10-6-8(14(15,16)17)2-3-9(10)13(19)21/h2-3,6,11H,4-5H2,1H3
InChIKeyXWUQQMFSPNHGBW-UHFFFAOYSA-N
MW312.25 g/mol
LogP2.29
Rot. Bonds3

About methyl 3-[1-cyano-3-oxo-6-(trifluoromethyl)-1H-isoindol-2-yl]propanoate

methyl 3-[1-cyano-3-oxo-6-(trifluoromethyl)-1H-isoindol-2-yl]propanoate (PubChem CID 110449065) has the molecular formula C14H11F3N2O3 and a molecular weight of 312.25 g/mol. Its IUPAC name is methyl 3-[1-cyano-3-oxo-6-(trifluoromethyl)-1H-isoindol-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-cyano-3-oxo-6-(trifluoromethyl)-1H-isoindol-2-yl]propanoate
PubChem CID110449065
Molecular FormulaC14H11F3N2O3
Molecular Weight312.25 g/mol
Exact Mass312.07
IUPAC Namemethyl 3-[1-cyano-3-oxo-6-(trifluoromethyl)-1H-isoindol-2-yl]propanoate
SMILESCOC(=O)CCN1C(=O)c2ccc(C(F)(F)F)cc2C1C#N
InChIInChI=1S/C14H11F3N2O3/c1-22-12(20)4-5-19-11(7-18)10-6-8(14(15,16)17)2-3-9(10)13(19)21/h2-3,6,11H,4-5H2,1H3
InChIKeyXWUQQMFSPNHGBW-UHFFFAOYSA-N
XLogP2.29
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[1-cyano-3-oxo-6-(trifluoromethyl)-1H-isoindol-2-yl]ethyl]acetamide
CID 110449061
2-(2-methylpropyl)-3-oxo-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile
CID 110449045
2-[(2-methoxyphenyl)methyl]-3-oxo-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile
CID 110449099
2-(1-hydroxybutan-2-yl)-3-oxo-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile
CID 110449055
3-oxo-2-(pyridin-3-ylmethyl)-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile
CID 110449072
2-(3-methoxypropyl)-6-methyl-3-oxo-1H-isoindole-1-carbonitrile
CID 110448018
6-[(dimethylamino)methyl]-2-(2-hydroxyethyl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110448885
6-(dimethylamino)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110448429
2-(1-cyano-6-methyl-3-oxo-1H-isoindol-2-yl)acetic acid
CID 110448015
methyl 3-[3,7-bis(trifluoromethyl)phenothiazin-10-yl]propanoate
CID 118595853
2-[3-(dimethylamino)propyl]-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile
CID 110448205
6-(dimethylamino)-2-(3-hydroxypropyl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110448428

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-cyano-3-oxo-6-(trifluoromethyl)-1H-isoindol-2-yl]propanoate?
The IUPAC name of methyl 3-[1-cyano-3-oxo-6-(trifluoromethyl)-1H-isoindol-2-yl]propanoate (CID 110449065) is methyl 3-[1-cyano-3-oxo-6-(trifluoromethyl)-1H-isoindol-2-yl]propanoate.
What is the SMILES notation for methyl 3-[1-cyano-3-oxo-6-(trifluoromethyl)-1H-isoindol-2-yl]propanoate?
The canonical SMILES for methyl 3-[1-cyano-3-oxo-6-(trifluoromethyl)-1H-isoindol-2-yl]propanoate is COC(=O)CCN1C(=O)c2ccc(C(F)(F)F)cc2C1C#N.
What is the InChIKey of methyl 3-[1-cyano-3-oxo-6-(trifluoromethyl)-1H-isoindol-2-yl]propanoate?
The InChIKey is XWUQQMFSPNHGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O3/c1-22-12(20)4-5-19-11(7-18)10-6-8(14(15,16)17)2-3-9(10)13(19)21/h2-3,6,11H,4-5H2,1H3.
What are the key properties of methyl 3-[1-cyano-3-oxo-6-(trifluoromethyl)-1H-isoindol-2-yl]propanoate?
methyl 3-[1-cyano-3-oxo-6-(trifluoromethyl)-1H-isoindol-2-yl]propanoate has a molecular weight of 312.25 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-cyano-3-oxo-6-(trifluoromethyl)-1H-isoindol-2-yl]propanoate is sourced from PubChem (CID 110449065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).