5-[(3aR,4S,7S,7aR)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-chlorobenzoate

C16H11ClNO6- — CID 23307006

IUPAC5-[(3aR,4S,7S,7aR)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-chlorobenzoate
SMILESO=C([O-])c1cc(N2C(=O)[C@H]3[C@@H]4C=C[C@](CO)(O4)[C@@H]3C2=O)ccc1Cl
InChIInChI=1S/C16H12ClNO6/c17-9-2-1-7(5-8(9)15(22)23)18-13(20)11-10-3-4-16(6-19,24-10)12(11)14(18)21/h1-5,10-12,19H,6H2,(H,22,23)/p-1/t10-,11-,12-,16+/m0/s1
InChIKeyGAJGJZDRSISUGB-CENBSLRLSA-M
MW348.72 g/mol
LogP-0.49
Rot. Bonds3

About 5-[(3aR,4S,7S,7aR)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-chlorobenzoate

5-[(3aR,4S,7S,7aR)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-chlorobenzoate (PubChem CID 23307006) has the molecular formula C16H11ClNO6- and a molecular weight of 348.72 g/mol. Its IUPAC name is 5-[(3aR,4S,7S,7aR)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-chlorobenzoate.

Molecular Properties

Compound Name5-[(3aR,4S,7S,7aR)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-chlorobenzoate
PubChem CID23307006
Molecular FormulaC16H11ClNO6-
Molecular Weight348.72 g/mol
Exact Mass348.03
IUPAC Name5-[(3aR,4S,7S,7aR)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-chlorobenzoate
SMILESO=C([O-])c1cc(N2C(=O)[C@H]3[C@@H]4C=C[C@](CO)(O4)[C@@H]3C2=O)ccc1Cl
InChIInChI=1S/C16H12ClNO6/c17-9-2-1-7(5-8(9)15(22)23)18-13(20)11-10-3-4-16(6-19,24-10)12(11)14(18)21/h1-5,10-12,19H,6H2,(H,22,23)/p-1/t10-,11-,12-,16+/m0/s1
InChIKeyGAJGJZDRSISUGB-CENBSLRLSA-M
XLogP-0.49
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.72
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[(3aR,4R,7S,7aR)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-chlorobenzoate
CID 40589462
(3aS,4S,7S,7aR)-2-(3-chlorophenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 98070496
(3aR,4R,7R,7aR)-2-(3,4-dimethylphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 100811437
(3aS,4R,7S,7aR)-2-(4-bromophenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 1240134
(3aR,4R,7R,7aS)-2-(4-fluorophenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 124755151
(3aS,4R,7S,7aR)-7-(hydroxymethyl)-2-(4-iodophenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 1339389
(3aR,4S,7S,7aS)-2-(4-bromophenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 50919188
(3aR,4R,7S,7aR)-7-(hydroxymethyl)-2-(4-iodophenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 11898307
(3aR,4S,7R,7aR)-2-(4-acetylphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 6542555
(3aS,4S,7R,7aR)-7-(hydroxymethyl)-2-(4-phenylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 99720807
(3aS,4R,7R,7aS)-7-(hydroxymethyl)-2-(4-nitrophenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 98197854
(3aS,4S,7R,7aR)-2-(3-bromophenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 1241079

Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,4S,7S,7aR)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-chlorobenzoate?
The IUPAC name of 5-[(3aR,4S,7S,7aR)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-chlorobenzoate (CID 23307006) is 5-[(3aR,4S,7S,7aR)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-chlorobenzoate.
What is the SMILES notation for 5-[(3aR,4S,7S,7aR)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-chlorobenzoate?
The canonical SMILES for 5-[(3aR,4S,7S,7aR)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-chlorobenzoate is O=C([O-])c1cc(N2C(=O)[C@H]3[C@@H]4C=C[C@](CO)(O4)[C@@H]3C2=O)ccc1Cl.
What is the InChIKey of 5-[(3aR,4S,7S,7aR)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-chlorobenzoate?
The InChIKey is GAJGJZDRSISUGB-CENBSLRLSA-M. The full InChI is InChI=1S/C16H12ClNO6/c17-9-2-1-7(5-8(9)15(22)23)18-13(20)11-10-3-4-16(6-19,24-10)12(11)14(18)21/h1-5,10-12,19H,6H2,(H,22,23)/p-1/t10-,11-,12-,16+/m0/s1.
What are the key properties of 5-[(3aR,4S,7S,7aR)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-chlorobenzoate?
5-[(3aR,4S,7S,7aR)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-chlorobenzoate has a molecular weight of 348.72 g/mol, XLogP of -0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aR,4S,7S,7aR)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-chlorobenzoate is sourced from PubChem (CID 23307006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).