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

C17H14N2O4 — CID 16596143

IUPAC(1,3-dioxoisoindol-2-yl)methyl 2-(methylamino)benzoate
SMILESCNc1ccccc1C(=O)OCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H14N2O4/c1-18-14-9-5-4-8-13(14)17(22)23-10-19-15(20)11-6-2-3-7-12(11)16(19)21/h2-9,18H,10H2,1H3
InChIKeyZWQQUYBIGJYIKO-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.14
Rot. Bonds4

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

(1,3-dioxoisoindol-2-yl)methyl 2-(methylamino)benzoate (PubChem CID 16596143) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl 2-(methylamino)benzoate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methyl 2-(methylamino)benzoate
PubChem CID16596143
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name(1,3-dioxoisoindol-2-yl)methyl 2-(methylamino)benzoate
SMILESCNc1ccccc1C(=O)OCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H14N2O4/c1-18-14-9-5-4-8-13(14)17(22)23-10-19-15(20)11-6-2-3-7-12(11)16(19)21/h2-9,18H,10H2,1H3
InChIKeyZWQQUYBIGJYIKO-UHFFFAOYSA-N
XLogP2.14
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1,3-dioxoisoindol-2-yl)methyl naphthalene-1-carboxylate
CID 3380450
(1,3-dioxoisoindol-2-yl)methyl 2-[[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 97424187
(1,3-dioxoisoindol-2-yl)methyl 2,4-dimethylbenzoate
CID 7373205
(1,3-dioxoisoindol-2-yl)methyl 2-(phenoxymethyl)benzoate
CID 16520775
2-iodoethyl 2-(methylamino)benzoate
CID 25050917
2-oxoethyl 2-(methylamino)benzoate
CID 143044559
(1,3-dioxoisoindol-2-yl)methyl 2-methylpropanoate
CID 164850701
(2-chlorophenyl)methyl 2-(methylamino)benzoate
CID 895057
(1,3-dioxoisoindol-2-yl)methyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 8895632
(1,3-dioxoisoindol-2-yl)methyl 1H-indole-3-carboxylate
CID 7517850
methyl 2-(methylamino)benzoate;hydrochloride
CID 141440626
(4-carbamoylphenyl)methyl 2-(methylamino)benzoate
CID 18136279

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 2-(methylamino)benzoate?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 2-(methylamino)benzoate (CID 16596143) is (1,3-dioxoisoindol-2-yl)methyl 2-(methylamino)benzoate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl 2-(methylamino)benzoate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl 2-(methylamino)benzoate is CNc1ccccc1C(=O)OCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl 2-(methylamino)benzoate?
The InChIKey is ZWQQUYBIGJYIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c1-18-14-9-5-4-8-13(14)17(22)23-10-19-15(20)11-6-2-3-7-12(11)16(19)21/h2-9,18H,10H2,1H3.
What are the key properties of (1,3-dioxoisoindol-2-yl)methyl 2-(methylamino)benzoate?
(1,3-dioxoisoindol-2-yl)methyl 2-(methylamino)benzoate has a molecular weight of 310.31 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl)methyl 2-(methylamino)benzoate is sourced from PubChem (CID 16596143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).