2-butyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione

C12H17NO3 — CID 2868820

IUPAC2-butyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione
SMILESCCCCN1C(=O)C2CCC(=O)CC2C1=O
InChIInChI=1S/C12H17NO3/c1-2-3-6-13-11(15)9-5-4-8(14)7-10(9)12(13)16/h9-10H,2-7H2,1H3
InChIKeyMJPGYDKHGVVPDN-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.14
Rot. Bonds3

About 2-butyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione

2-butyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione (PubChem CID 2868820) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 2-butyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione.

Molecular Properties

Compound Name2-butyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione
PubChem CID2868820
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name2-butyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione
SMILESCCCCN1C(=O)C2CCC(=O)CC2C1=O
InChIInChI=1S/C12H17NO3/c1-2-3-6-13-11(15)9-5-4-8(14)7-10(9)12(13)16/h9-10H,2-7H2,1H3
InChIKeyMJPGYDKHGVVPDN-UHFFFAOYSA-N
XLogP1.14
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione?
The IUPAC name of 2-butyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione (CID 2868820) is 2-butyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione.
What is the SMILES notation for 2-butyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione?
The canonical SMILES for 2-butyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione is CCCCN1C(=O)C2CCC(=O)CC2C1=O.
What is the InChIKey of 2-butyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione?
The InChIKey is MJPGYDKHGVVPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-2-3-6-13-11(15)9-5-4-8(14)7-10(9)12(13)16/h9-10H,2-7H2,1H3.
What are the key properties of 2-butyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione?
2-butyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione has a molecular weight of 223.27 g/mol, XLogP of 1.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione is sourced from PubChem (CID 2868820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).