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

C16H11NO4 — CID 4922991

IUPACmethyl 2-(1,3-dioxoisoindol-2-yl)benzoate
SMILESCOC(=O)c1ccccc1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H11NO4/c1-21-16(20)12-8-4-5-9-13(12)17-14(18)10-6-2-3-7-11(10)15(17)19/h2-9H,1H3
InChIKeyQZFBXAZZVGHMPH-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.27
Rot. Bonds2

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

methyl 2-(1,3-dioxoisoindol-2-yl)benzoate (PubChem CID 4922991) has the molecular formula C16H11NO4 and a molecular weight of 281.27 g/mol. Its IUPAC name is methyl 2-(1,3-dioxoisoindol-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-(1,3-dioxoisoindol-2-yl)benzoate
PubChem CID4922991
Molecular FormulaC16H11NO4
Molecular Weight281.27 g/mol
Exact Mass281.07
IUPAC Namemethyl 2-(1,3-dioxoisoindol-2-yl)benzoate
SMILESCOC(=O)c1ccccc1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H11NO4/c1-21-16(20)12-8-4-5-9-13(12)17-14(18)10-6-2-3-7-11(10)15(17)19/h2-9H,1H3
InChIKeyQZFBXAZZVGHMPH-UHFFFAOYSA-N
XLogP2.27
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(16,18-Dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid
CID 601365
Methyl 4-[(1,3-dioxoisoindol-5-yl)carbamoyl]benzoate
CID 823524
Methyl 2-(3-phenylpropanoylamino)benzoate
CID 903133
N-(o-Carboxyphenyl)-2-oxo-1-phenyl-4-pyrrolidinecarboxamide
CID 217791
Methyl 2-((2,3-dimethylphenyl)amino)benzoate
CID 71040
3-Acetamidophthalic Anhydride
CID 226121
Methyl 2-benzamidobenzoate
CID 347181
Methyl 2-{[(1-cyclohexyl-5-oxo-3-pyrrolidinyl)carbonyl]amino}benzoate
CID 2856288
methyl 4-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-ethanoisoindol-2-yl)benzoate
CID 2844319
Methyl 4-(5,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate
CID 4414625
ethyl 3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-ethanoisoindol-2-yl)benzoate
CID 4664641
Methyl 2-{[3-(isobutyrylamino)benzoyl]amino}benzoate
CID 890938

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-dioxoisoindol-2-yl)benzoate?
The IUPAC name of methyl 2-(1,3-dioxoisoindol-2-yl)benzoate (CID 4922991) is methyl 2-(1,3-dioxoisoindol-2-yl)benzoate.
What is the SMILES notation for methyl 2-(1,3-dioxoisoindol-2-yl)benzoate?
The canonical SMILES for methyl 2-(1,3-dioxoisoindol-2-yl)benzoate is COC(=O)c1ccccc1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl 2-(1,3-dioxoisoindol-2-yl)benzoate?
The InChIKey is QZFBXAZZVGHMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO4/c1-21-16(20)12-8-4-5-9-13(12)17-14(18)10-6-2-3-7-11(10)15(17)19/h2-9H,1H3.
What are the key properties of methyl 2-(1,3-dioxoisoindol-2-yl)benzoate?
methyl 2-(1,3-dioxoisoindol-2-yl)benzoate has a molecular weight of 281.27 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-dioxoisoindol-2-yl)benzoate is sourced from PubChem (CID 4922991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).