(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl 3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

C19H22N2O4 — CID 75232505

IUPAC(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl 3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC(C#N)=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C
InChIInChI=1S/C19H22N2O4/c1-11(9-20)8-14-15(19(14,2)3)18(24)25-10-21-16(22)12-6-4-5-7-13(12)17(21)23/h8,14-15H,4-7,10H2,1-3H3
InChIKeyIPZSAYZBXGSNHD-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.47
Rot. Bonds4

About (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl 3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl 3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 75232505) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl 3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl 3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID75232505
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl 3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC(C#N)=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C
InChIInChI=1S/C19H22N2O4/c1-11(9-20)8-14-15(19(14,2)3)18(24)25-10-21-16(22)12-6-4-5-7-13(12)17(21)23/h8,14-15H,4-7,10H2,1-3H3
InChIKeyIPZSAYZBXGSNHD-UHFFFAOYSA-N
XLogP2.47
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl 3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl 3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 75232505) is (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl 3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl 3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl 3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is CC(C#N)=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C.
What is the InChIKey of (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl 3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is IPZSAYZBXGSNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-11(9-20)8-14-15(19(14,2)3)18(24)25-10-21-16(22)12-6-4-5-7-13(12)17(21)23/h8,14-15H,4-7,10H2,1-3H3.
What are the key properties of (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl 3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl 3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 342.40 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl 3-(2-cyanoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 75232505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).