(2-chloro-4-cyanophenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate

C18H17ClN2O4 — CID 8928415

IUPAC(2-chloro-4-cyanophenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
SMILESN#Cc1ccc(OC(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)c(Cl)c1
InChIInChI=1S/C18H17ClN2O4/c19-14-9-11(10-20)5-6-15(14)25-16(22)7-8-21-17(23)12-3-1-2-4-13(12)18(21)24/h5-6,9,12-13H,1-4,7-8H2/t12-,13-/m1/s1
InChIKeyOFCOAKZOAVCCBL-CHWSQXEVSA-N
MW360.80 g/mol
LogP2.68
Rot. Bonds4

About (2-chloro-4-cyanophenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate

(2-chloro-4-cyanophenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate (PubChem CID 8928415) has the molecular formula C18H17ClN2O4 and a molecular weight of 360.80 g/mol. Its IUPAC name is (2-chloro-4-cyanophenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate.

Molecular Properties

Compound Name(2-chloro-4-cyanophenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
PubChem CID8928415
Molecular FormulaC18H17ClN2O4
Molecular Weight360.80 g/mol
Exact Mass360.09
IUPAC Name(2-chloro-4-cyanophenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
SMILESN#Cc1ccc(OC(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)c(Cl)c1
InChIInChI=1S/C18H17ClN2O4/c19-14-9-11(10-20)5-6-15(14)25-16(22)7-8-21-17(23)12-3-1-2-4-13(12)18(21)24/h5-6,9,12-13H,1-4,7-8H2/t12-,13-/m1/s1
InChIKeyOFCOAKZOAVCCBL-CHWSQXEVSA-N
XLogP2.68
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-cyanophenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The IUPAC name of (2-chloro-4-cyanophenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate (CID 8928415) is (2-chloro-4-cyanophenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate.
What is the SMILES notation for (2-chloro-4-cyanophenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The canonical SMILES for (2-chloro-4-cyanophenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate is N#Cc1ccc(OC(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)c(Cl)c1.
What is the InChIKey of (2-chloro-4-cyanophenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The InChIKey is OFCOAKZOAVCCBL-CHWSQXEVSA-N. The full InChI is InChI=1S/C18H17ClN2O4/c19-14-9-11(10-20)5-6-15(14)25-16(22)7-8-21-17(23)12-3-1-2-4-13(12)18(21)24/h5-6,9,12-13H,1-4,7-8H2/t12-,13-/m1/s1.
What are the key properties of (2-chloro-4-cyanophenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
(2-chloro-4-cyanophenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate has a molecular weight of 360.80 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-cyanophenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate is sourced from PubChem (CID 8928415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).