methyl 2-cyano-5-(1,3-dioxoisoindol-2-yl)benzoate

C17H10N2O4 — CID 168517112

IUPACmethyl 2-cyano-5-(1,3-dioxoisoindol-2-yl)benzoate
SMILESCOC(=O)c1cc(N2C(=O)c3ccccc3C2=O)ccc1C#N
InChIInChI=1S/C17H10N2O4/c1-23-17(22)14-8-11(7-6-10(14)9-18)19-15(20)12-4-2-3-5-13(12)16(19)21/h2-8H,1H3
InChIKeyQVTOXZLCHSZLRO-UHFFFAOYSA-N
MW306.28 g/mol
LogP2.15
Rot. Bonds2

About methyl 2-cyano-5-(1,3-dioxoisoindol-2-yl)benzoate

methyl 2-cyano-5-(1,3-dioxoisoindol-2-yl)benzoate (PubChem CID 168517112) has the molecular formula C17H10N2O4 and a molecular weight of 306.28 g/mol. Its IUPAC name is methyl 2-cyano-5-(1,3-dioxoisoindol-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-cyano-5-(1,3-dioxoisoindol-2-yl)benzoate
PubChem CID168517112
Molecular FormulaC17H10N2O4
Molecular Weight306.28 g/mol
Exact Mass306.06
IUPAC Namemethyl 2-cyano-5-(1,3-dioxoisoindol-2-yl)benzoate
SMILESCOC(=O)c1cc(N2C(=O)c3ccccc3C2=O)ccc1C#N
InChIInChI=1S/C17H10N2O4/c1-23-17(22)14-8-11(7-6-10(14)9-18)19-15(20)12-4-2-3-5-13(12)16(19)21/h2-8H,1H3
InChIKeyQVTOXZLCHSZLRO-UHFFFAOYSA-N
XLogP2.15
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 52.15
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-cyano-4-(1,3-dioxoisoindol-2-yl)benzoic acid
CID 168518996
methyl 6-(1,3-dioxoisoindol-2-yl)naphthalene-1-carboxylate
CID 67632360
methyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 823415
methyl 4-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamoyl]benzoate
CID 998530
methyl 2-cyano-5-(trifluoromethyl)benzoate
CID 134648235
methyl 4-(4-bromo-1,3-dioxoisoindol-2-yl)-2-hydroxybenzoate
CID 26457822
methyl 3-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]oxymethyl]benzoate
CID 42980004
2-(1,3-dioxoisoindol-2-yl)-4-hydroxy-3-methylbenzonitrile
CID 168519413
N-(3,5-dimethoxyphenyl)-4-(1,3-dioxoisoindol-2-yl)benzamide
CID 9096856
methyl 2-methyl-5-[2-oxo-3-(1-phenylethylidene)indol-1-yl]benzoate
CID 75601704
3-(1,3-dioxoisoindol-2-yl)-5-hydroxybenzonitrile
CID 168517158
2-bromo-5-(1,3-dioxoisoindol-2-yl)benzoic acid
CID 115296034

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-5-(1,3-dioxoisoindol-2-yl)benzoate?
The IUPAC name of methyl 2-cyano-5-(1,3-dioxoisoindol-2-yl)benzoate (CID 168517112) is methyl 2-cyano-5-(1,3-dioxoisoindol-2-yl)benzoate.
What is the SMILES notation for methyl 2-cyano-5-(1,3-dioxoisoindol-2-yl)benzoate?
The canonical SMILES for methyl 2-cyano-5-(1,3-dioxoisoindol-2-yl)benzoate is COC(=O)c1cc(N2C(=O)c3ccccc3C2=O)ccc1C#N.
What is the InChIKey of methyl 2-cyano-5-(1,3-dioxoisoindol-2-yl)benzoate?
The InChIKey is QVTOXZLCHSZLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N2O4/c1-23-17(22)14-8-11(7-6-10(14)9-18)19-15(20)12-4-2-3-5-13(12)16(19)21/h2-8H,1H3.
What are the key properties of methyl 2-cyano-5-(1,3-dioxoisoindol-2-yl)benzoate?
methyl 2-cyano-5-(1,3-dioxoisoindol-2-yl)benzoate has a molecular weight of 306.28 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-5-(1,3-dioxoisoindol-2-yl)benzoate is sourced from PubChem (CID 168517112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).