5,6,7,8a-tetrahydro-3aH-cyclohepta[c]pyrrole-1,3,4,8-tetrone

C9H9NO4 — CID 18377854

IUPAC5,6,7,8a-tetrahydro-3aH-cyclohepta[c]pyrrole-1,3,4,8-tetrone
SMILESO=C1CCCC(=O)C2C(=O)NC(=O)C12
InChIInChI=1S/C9H9NO4/c11-4-2-1-3-5(12)7-6(4)8(13)10-9(7)14/h6-7H,1-3H2,(H,10,13,14)
InChIKeyFRTBDSCNSDMYQK-UHFFFAOYSA-N
MW195.17 g/mol
LogP-0.80
Rot. Bonds

About 5,6,7,8a-tetrahydro-3aH-cyclohepta[c]pyrrole-1,3,4,8-tetrone

5,6,7,8a-tetrahydro-3aH-cyclohepta[c]pyrrole-1,3,4,8-tetrone (PubChem CID 18377854) has the molecular formula C9H9NO4 and a molecular weight of 195.17 g/mol. Its IUPAC name is 5,6,7,8a-tetrahydro-3aH-cyclohepta[c]pyrrole-1,3,4,8-tetrone.

Molecular Properties

Compound Name5,6,7,8a-tetrahydro-3aH-cyclohepta[c]pyrrole-1,3,4,8-tetrone
PubChem CID18377854
Molecular FormulaC9H9NO4
Molecular Weight195.17 g/mol
Exact Mass195.05
IUPAC Name5,6,7,8a-tetrahydro-3aH-cyclohepta[c]pyrrole-1,3,4,8-tetrone
SMILESO=C1CCCC(=O)C2C(=O)NC(=O)C12
InChIInChI=1S/C9H9NO4/c11-4-2-1-3-5(12)7-6(4)8(13)10-9(7)14/h6-7H,1-3H2,(H,10,13,14)
InChIKeyFRTBDSCNSDMYQK-UHFFFAOYSA-N
XLogP-0.80
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 5-0.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6,7,8a-tetrahydro-3aH-cyclohepta[c]pyrrole-1,3,4,8-tetrone?
The IUPAC name of 5,6,7,8a-tetrahydro-3aH-cyclohepta[c]pyrrole-1,3,4,8-tetrone (CID 18377854) is 5,6,7,8a-tetrahydro-3aH-cyclohepta[c]pyrrole-1,3,4,8-tetrone.
What is the SMILES notation for 5,6,7,8a-tetrahydro-3aH-cyclohepta[c]pyrrole-1,3,4,8-tetrone?
The canonical SMILES for 5,6,7,8a-tetrahydro-3aH-cyclohepta[c]pyrrole-1,3,4,8-tetrone is O=C1CCCC(=O)C2C(=O)NC(=O)C12.
What is the InChIKey of 5,6,7,8a-tetrahydro-3aH-cyclohepta[c]pyrrole-1,3,4,8-tetrone?
The InChIKey is FRTBDSCNSDMYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4/c11-4-2-1-3-5(12)7-6(4)8(13)10-9(7)14/h6-7H,1-3H2,(H,10,13,14).
What are the key properties of 5,6,7,8a-tetrahydro-3aH-cyclohepta[c]pyrrole-1,3,4,8-tetrone?
5,6,7,8a-tetrahydro-3aH-cyclohepta[c]pyrrole-1,3,4,8-tetrone has a molecular weight of 195.17 g/mol, XLogP of -0.80, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8a-tetrahydro-3aH-cyclohepta[c]pyrrole-1,3,4,8-tetrone is sourced from PubChem (CID 18377854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).