methyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate

C16H14ClNO4 — CID 12819077

IUPACmethyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate
SMILESCOC(=O)c1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Cl
InChIInChI=1S/C16H14ClNO4/c1-22-16(21)12-8-9(6-7-13(12)17)18-14(19)10-4-2-3-5-11(10)15(18)20/h6-8H,2-5H2,1H3
InChIKeyDYZSIJVHZUPIAP-UHFFFAOYSA-N
MW319.74 g/mol
LogP2.87
Rot. Bonds2

About methyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate

methyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate (PubChem CID 12819077) has the molecular formula C16H14ClNO4 and a molecular weight of 319.74 g/mol. Its IUPAC name is methyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate
PubChem CID12819077
Molecular FormulaC16H14ClNO4
Molecular Weight319.74 g/mol
Exact Mass319.06
IUPAC Namemethyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate
SMILESCOC(=O)c1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Cl
InChIInChI=1S/C16H14ClNO4/c1-22-16(21)12-8-9(6-7-13(12)17)18-14(19)10-4-2-3-5-11(10)15(18)20/h6-8H,2-5H2,1H3
InChIKeyDYZSIJVHZUPIAP-UHFFFAOYSA-N
XLogP2.87
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.74
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate?
The IUPAC name of methyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate (CID 12819077) is methyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate.
What is the SMILES notation for methyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate?
The canonical SMILES for methyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate is COC(=O)c1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate?
The InChIKey is DYZSIJVHZUPIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO4/c1-22-16(21)12-8-9(6-7-13(12)17)18-14(19)10-4-2-3-5-11(10)15(18)20/h6-8H,2-5H2,1H3.
What are the key properties of methyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate?
methyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate has a molecular weight of 319.74 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate is sourced from PubChem (CID 12819077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).