4-(5-hydroxypentyl)-1,4-benzoxazin-3-one

C13H17NO3 — CID 62229355

IUPAC4-(5-hydroxypentyl)-1,4-benzoxazin-3-one
SMILESO=C1COc2ccccc2N1CCCCCO
InChIInChI=1S/C13H17NO3/c15-9-5-1-4-8-14-11-6-2-3-7-12(11)17-10-13(14)16/h2-3,6-7,15H,1,4-5,8-10H2
InChIKeyNPIALOJIWKQWPQ-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.57
Rot. Bonds5

About 4-(5-hydroxypentyl)-1,4-benzoxazin-3-one

4-(5-hydroxypentyl)-1,4-benzoxazin-3-one (PubChem CID 62229355) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 4-(5-hydroxypentyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-(5-hydroxypentyl)-1,4-benzoxazin-3-one
PubChem CID62229355
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name4-(5-hydroxypentyl)-1,4-benzoxazin-3-one
SMILESO=C1COc2ccccc2N1CCCCCO
InChIInChI=1S/C13H17NO3/c15-9-5-1-4-8-14-11-6-2-3-7-12(11)17-10-13(14)16/h2-3,6-7,15H,1,4-5,8-10H2
InChIKeyNPIALOJIWKQWPQ-UHFFFAOYSA-N
XLogP1.57
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-hydroxypentyl)-1,4-benzoxazin-3-one?
The IUPAC name of 4-(5-hydroxypentyl)-1,4-benzoxazin-3-one (CID 62229355) is 4-(5-hydroxypentyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-(5-hydroxypentyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 4-(5-hydroxypentyl)-1,4-benzoxazin-3-one is O=C1COc2ccccc2N1CCCCCO.
What is the InChIKey of 4-(5-hydroxypentyl)-1,4-benzoxazin-3-one?
The InChIKey is NPIALOJIWKQWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c15-9-5-1-4-8-14-11-6-2-3-7-12(11)17-10-13(14)16/h2-3,6-7,15H,1,4-5,8-10H2.
What are the key properties of 4-(5-hydroxypentyl)-1,4-benzoxazin-3-one?
4-(5-hydroxypentyl)-1,4-benzoxazin-3-one has a molecular weight of 235.28 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-hydroxypentyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 62229355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).