2-[3-(3-aminoprop-1-ynyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C17H18N2O2 — CID 60812852

IUPAC2-[3-(3-aminoprop-1-ynyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESNCC#Cc1cccc(N2C(=O)C3CCCCC3C2=O)c1
InChIInChI=1S/C17H18N2O2/c18-10-4-6-12-5-3-7-13(11-12)19-16(20)14-8-1-2-9-15(14)17(19)21/h3,5,7,11,14-15H,1-2,8-10,18H2
InChIKeyCCXGKEDTTLLBHB-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.68
Rot. Bonds1

About 2-[3-(3-aminoprop-1-ynyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-[3-(3-aminoprop-1-ynyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 60812852) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-[3-(3-aminoprop-1-ynyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(3-aminoprop-1-ynyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID60812852
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name2-[3-(3-aminoprop-1-ynyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESNCC#Cc1cccc(N2C(=O)C3CCCCC3C2=O)c1
InChIInChI=1S/C17H18N2O2/c18-10-4-6-12-5-3-7-13(11-12)19-16(20)14-8-1-2-9-15(14)17(19)21/h3,5,7,11,14-15H,1-2,8-10,18H2
InChIKeyCCXGKEDTTLLBHB-UHFFFAOYSA-N
XLogP1.68
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-aminoprop-1-ynyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[3-(3-aminoprop-1-ynyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 60812852) is 2-[3-(3-aminoprop-1-ynyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[3-(3-aminoprop-1-ynyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[3-(3-aminoprop-1-ynyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is NCC#Cc1cccc(N2C(=O)C3CCCCC3C2=O)c1.
What is the InChIKey of 2-[3-(3-aminoprop-1-ynyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is CCXGKEDTTLLBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c18-10-4-6-12-5-3-7-13(11-12)19-16(20)14-8-1-2-9-15(14)17(19)21/h3,5,7,11,14-15H,1-2,8-10,18H2.
What are the key properties of 2-[3-(3-aminoprop-1-ynyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[3-(3-aminoprop-1-ynyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 282.34 g/mol, XLogP of 1.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-aminoprop-1-ynyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 60812852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).