1-[6-hydroxy-6-(methylamino)hexyl]pyrrole-2,5-dione

C11H18N2O3 — CID 91103961

IUPAC1-[6-hydroxy-6-(methylamino)hexyl]pyrrole-2,5-dione
SMILESCNC(O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C11H18N2O3/c1-12-9(14)5-3-2-4-8-13-10(15)6-7-11(13)16/h6-7,9,12,14H,2-5,8H2,1H3
InChIKeyPLIDPSWOIJNWGR-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.01
Rot. Bonds7

About 1-[6-hydroxy-6-(methylamino)hexyl]pyrrole-2,5-dione

1-[6-hydroxy-6-(methylamino)hexyl]pyrrole-2,5-dione (PubChem CID 91103961) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 1-[6-hydroxy-6-(methylamino)hexyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[6-hydroxy-6-(methylamino)hexyl]pyrrole-2,5-dione
PubChem CID91103961
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name1-[6-hydroxy-6-(methylamino)hexyl]pyrrole-2,5-dione
SMILESCNC(O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C11H18N2O3/c1-12-9(14)5-3-2-4-8-13-10(15)6-7-11(13)16/h6-7,9,12,14H,2-5,8H2,1H3
InChIKeyPLIDPSWOIJNWGR-UHFFFAOYSA-N
XLogP0.01
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-hydroxy-6-(methylamino)hexyl]pyrrole-2,5-dione?
The IUPAC name of 1-[6-hydroxy-6-(methylamino)hexyl]pyrrole-2,5-dione (CID 91103961) is 1-[6-hydroxy-6-(methylamino)hexyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[6-hydroxy-6-(methylamino)hexyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[6-hydroxy-6-(methylamino)hexyl]pyrrole-2,5-dione is CNC(O)CCCCCN1C(=O)C=CC1=O.
What is the InChIKey of 1-[6-hydroxy-6-(methylamino)hexyl]pyrrole-2,5-dione?
The InChIKey is PLIDPSWOIJNWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-12-9(14)5-3-2-4-8-13-10(15)6-7-11(13)16/h6-7,9,12,14H,2-5,8H2,1H3.
What are the key properties of 1-[6-hydroxy-6-(methylamino)hexyl]pyrrole-2,5-dione?
1-[6-hydroxy-6-(methylamino)hexyl]pyrrole-2,5-dione has a molecular weight of 226.28 g/mol, XLogP of 0.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-hydroxy-6-(methylamino)hexyl]pyrrole-2,5-dione is sourced from PubChem (CID 91103961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).