4-amino-2-(7-aminoheptanoyl)isoindole-1,3-dione

C15H19N3O3 — CID 43702480

IUPAC4-amino-2-(7-aminoheptanoyl)isoindole-1,3-dione
SMILESNCCCCCCC(=O)N1C(=O)c2cccc(N)c2C1=O
InChIInChI=1S/C15H19N3O3/c16-9-4-2-1-3-8-12(19)18-14(20)10-6-5-7-11(17)13(10)15(18)21/h5-7H,1-4,8-9,16-17H2
InChIKeyAAWKBUYMRCPXDM-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.30
Rot. Bonds6

About 4-amino-2-(7-aminoheptanoyl)isoindole-1,3-dione

4-amino-2-(7-aminoheptanoyl)isoindole-1,3-dione (PubChem CID 43702480) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 4-amino-2-(7-aminoheptanoyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-amino-2-(7-aminoheptanoyl)isoindole-1,3-dione
PubChem CID43702480
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name4-amino-2-(7-aminoheptanoyl)isoindole-1,3-dione
SMILESNCCCCCCC(=O)N1C(=O)c2cccc(N)c2C1=O
InChIInChI=1S/C15H19N3O3/c16-9-4-2-1-3-8-12(19)18-14(20)10-6-5-7-11(17)13(10)15(18)21/h5-7H,1-4,8-9,16-17H2
InChIKeyAAWKBUYMRCPXDM-UHFFFAOYSA-N
XLogP1.30
TPSA106.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(7-aminoheptanoyl)isoindole-1,3-dione?
The IUPAC name of 4-amino-2-(7-aminoheptanoyl)isoindole-1,3-dione (CID 43702480) is 4-amino-2-(7-aminoheptanoyl)isoindole-1,3-dione.
What is the SMILES notation for 4-amino-2-(7-aminoheptanoyl)isoindole-1,3-dione?
The canonical SMILES for 4-amino-2-(7-aminoheptanoyl)isoindole-1,3-dione is NCCCCCCC(=O)N1C(=O)c2cccc(N)c2C1=O.
What is the InChIKey of 4-amino-2-(7-aminoheptanoyl)isoindole-1,3-dione?
The InChIKey is AAWKBUYMRCPXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c16-9-4-2-1-3-8-12(19)18-14(20)10-6-5-7-11(17)13(10)15(18)21/h5-7H,1-4,8-9,16-17H2.
What are the key properties of 4-amino-2-(7-aminoheptanoyl)isoindole-1,3-dione?
4-amino-2-(7-aminoheptanoyl)isoindole-1,3-dione has a molecular weight of 289.33 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(7-aminoheptanoyl)isoindole-1,3-dione is sourced from PubChem (CID 43702480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).