4-amino-2-(2-aminocyclohexanecarbonyl)isoindole-1,3-dione

C15H17N3O3 — CID 64822356

IUPAC4-amino-2-(2-aminocyclohexanecarbonyl)isoindole-1,3-dione
SMILESNc1cccc2c1C(=O)N(C(=O)C1CCCCC1N)C2=O
InChIInChI=1S/C15H17N3O3/c16-10-6-2-1-4-8(10)13(19)18-14(20)9-5-3-7-11(17)12(9)15(18)21/h3,5,7-8,10H,1-2,4,6,16-17H2
InChIKeyCISXTDNOZWONPH-UHFFFAOYSA-N
MW287.32 g/mol
LogP0.91
Rot. Bonds1

About 4-amino-2-(2-aminocyclohexanecarbonyl)isoindole-1,3-dione

4-amino-2-(2-aminocyclohexanecarbonyl)isoindole-1,3-dione (PubChem CID 64822356) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 4-amino-2-(2-aminocyclohexanecarbonyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-amino-2-(2-aminocyclohexanecarbonyl)isoindole-1,3-dione
PubChem CID64822356
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name4-amino-2-(2-aminocyclohexanecarbonyl)isoindole-1,3-dione
SMILESNc1cccc2c1C(=O)N(C(=O)C1CCCCC1N)C2=O
InChIInChI=1S/C15H17N3O3/c16-10-6-2-1-4-8(10)13(19)18-14(20)9-5-3-7-11(17)12(9)15(18)21/h3,5,7-8,10H,1-2,4,6,16-17H2
InChIKeyCISXTDNOZWONPH-UHFFFAOYSA-N
XLogP0.91
TPSA106.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2-aminocyclohexanecarbonyl)isoindole-1,3-dione?
The IUPAC name of 4-amino-2-(2-aminocyclohexanecarbonyl)isoindole-1,3-dione (CID 64822356) is 4-amino-2-(2-aminocyclohexanecarbonyl)isoindole-1,3-dione.
What is the SMILES notation for 4-amino-2-(2-aminocyclohexanecarbonyl)isoindole-1,3-dione?
The canonical SMILES for 4-amino-2-(2-aminocyclohexanecarbonyl)isoindole-1,3-dione is Nc1cccc2c1C(=O)N(C(=O)C1CCCCC1N)C2=O.
What is the InChIKey of 4-amino-2-(2-aminocyclohexanecarbonyl)isoindole-1,3-dione?
The InChIKey is CISXTDNOZWONPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c16-10-6-2-1-4-8(10)13(19)18-14(20)9-5-3-7-11(17)12(9)15(18)21/h3,5,7-8,10H,1-2,4,6,16-17H2.
What are the key properties of 4-amino-2-(2-aminocyclohexanecarbonyl)isoindole-1,3-dione?
4-amino-2-(2-aminocyclohexanecarbonyl)isoindole-1,3-dione has a molecular weight of 287.32 g/mol, XLogP of 0.91, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2-aminocyclohexanecarbonyl)isoindole-1,3-dione is sourced from PubChem (CID 64822356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).