1-[(4-hydroxyoxan-4-yl)methyl]pyrrole-2,5-dione

C10H13NO4 — CID 81130834

IUPAC1-[(4-hydroxyoxan-4-yl)methyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CC1(O)CCOCC1
InChIInChI=1S/C10H13NO4/c12-8-1-2-9(13)11(8)7-10(14)3-5-15-6-4-10/h1-2,14H,3-7H2
InChIKeyGBWNBRKQSWXVRW-UHFFFAOYSA-N
MW211.22 g/mol
LogP-0.55
Rot. Bonds2

About 1-[(4-hydroxyoxan-4-yl)methyl]pyrrole-2,5-dione

1-[(4-hydroxyoxan-4-yl)methyl]pyrrole-2,5-dione (PubChem CID 81130834) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is 1-[(4-hydroxyoxan-4-yl)methyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(4-hydroxyoxan-4-yl)methyl]pyrrole-2,5-dione
PubChem CID81130834
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name1-[(4-hydroxyoxan-4-yl)methyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CC1(O)CCOCC1
InChIInChI=1S/C10H13NO4/c12-8-1-2-9(13)11(8)7-10(14)3-5-15-6-4-10/h1-2,14H,3-7H2
InChIKeyGBWNBRKQSWXVRW-UHFFFAOYSA-N
XLogP-0.55
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-hydroxyoxan-4-yl)methyl]pyrrole-2,5-dione?
The IUPAC name of 1-[(4-hydroxyoxan-4-yl)methyl]pyrrole-2,5-dione (CID 81130834) is 1-[(4-hydroxyoxan-4-yl)methyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[(4-hydroxyoxan-4-yl)methyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[(4-hydroxyoxan-4-yl)methyl]pyrrole-2,5-dione is O=C1C=CC(=O)N1CC1(O)CCOCC1.
What is the InChIKey of 1-[(4-hydroxyoxan-4-yl)methyl]pyrrole-2,5-dione?
The InChIKey is GBWNBRKQSWXVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c12-8-1-2-9(13)11(8)7-10(14)3-5-15-6-4-10/h1-2,14H,3-7H2.
What are the key properties of 1-[(4-hydroxyoxan-4-yl)methyl]pyrrole-2,5-dione?
1-[(4-hydroxyoxan-4-yl)methyl]pyrrole-2,5-dione has a molecular weight of 211.22 g/mol, XLogP of -0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-hydroxyoxan-4-yl)methyl]pyrrole-2,5-dione is sourced from PubChem (CID 81130834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).