4-[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]morpholine-3,5-dione

C14H13NO4 — CID 61327819

IUPAC4-[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]morpholine-3,5-dione
SMILESCc1cc(C#CCO)ccc1N1C(=O)COCC1=O
InChIInChI=1S/C14H13NO4/c1-10-7-11(3-2-6-16)4-5-12(10)15-13(17)8-19-9-14(15)18/h4-5,7,16H,6,8-9H2,1H3
InChIKeyHIGCJEJKVUKOBA-UHFFFAOYSA-N
MW259.26 g/mol
LogP0.23
Rot. Bonds1

About 4-[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]morpholine-3,5-dione

4-[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]morpholine-3,5-dione (PubChem CID 61327819) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is 4-[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]morpholine-3,5-dione.

Molecular Properties

Compound Name4-[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]morpholine-3,5-dione
PubChem CID61327819
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Name4-[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]morpholine-3,5-dione
SMILESCc1cc(C#CCO)ccc1N1C(=O)COCC1=O
InChIInChI=1S/C14H13NO4/c1-10-7-11(3-2-6-16)4-5-12(10)15-13(17)8-19-9-14(15)18/h4-5,7,16H,6,8-9H2,1H3
InChIKeyHIGCJEJKVUKOBA-UHFFFAOYSA-N
XLogP0.23
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]morpholine-3,5-dione?
The IUPAC name of 4-[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]morpholine-3,5-dione (CID 61327819) is 4-[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]morpholine-3,5-dione.
What is the SMILES notation for 4-[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]morpholine-3,5-dione?
The canonical SMILES for 4-[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]morpholine-3,5-dione is Cc1cc(C#CCO)ccc1N1C(=O)COCC1=O.
What is the InChIKey of 4-[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]morpholine-3,5-dione?
The InChIKey is HIGCJEJKVUKOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4/c1-10-7-11(3-2-6-16)4-5-12(10)15-13(17)8-19-9-14(15)18/h4-5,7,16H,6,8-9H2,1H3.
What are the key properties of 4-[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]morpholine-3,5-dione?
4-[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]morpholine-3,5-dione has a molecular weight of 259.26 g/mol, XLogP of 0.23, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]morpholine-3,5-dione is sourced from PubChem (CID 61327819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).