4-hexyl-6-hydroxy-1,4-benzoxazin-3-one

C14H19NO3 — CID 82063394

IUPAC4-hexyl-6-hydroxy-1,4-benzoxazin-3-one
SMILESCCCCCCN1C(=O)COc2ccc(O)cc21
InChIInChI=1S/C14H19NO3/c1-2-3-4-5-8-15-12-9-11(16)6-7-13(12)18-10-14(15)17/h6-7,9,16H,2-5,8,10H2,1H3
InChIKeyGKTWXYUGDKRVOY-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.70
Rot. Bonds5

About 4-hexyl-6-hydroxy-1,4-benzoxazin-3-one

4-hexyl-6-hydroxy-1,4-benzoxazin-3-one (PubChem CID 82063394) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-hexyl-6-hydroxy-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-hexyl-6-hydroxy-1,4-benzoxazin-3-one
PubChem CID82063394
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name4-hexyl-6-hydroxy-1,4-benzoxazin-3-one
SMILESCCCCCCN1C(=O)COc2ccc(O)cc21
InChIInChI=1S/C14H19NO3/c1-2-3-4-5-8-15-12-9-11(16)6-7-13(12)18-10-14(15)17/h6-7,9,16H,2-5,8,10H2,1H3
InChIKeyGKTWXYUGDKRVOY-UHFFFAOYSA-N
XLogP2.70
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.70
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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Related Compounds

4-hexyl-6-methyl-1,4-benzoxazin-3-one
CID 143253505
4-heptyl-6-(hydroxymethyl)-1,4-benzoxazin-3-one
CID 82338226
6-amino-4-heptyl-1,4-benzoxazin-3-one
CID 43479486
4-ethyl-6-hydroxy-1,4-benzoxazin-3-one
CID 82063398
6-(1-aminopropyl)-4-pentyl-1,4-benzoxazin-3-one
CID 82025924
6-hydroxy-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one
CID 82063421
4-heptyl-3-oxo-1,4-benzoxazine-7-carboxylic acid
CID 82025318
4-hexyl-7-(hydroxymethyl)-1,4-benzoxazin-3-one
CID 82338484
7-fluoro-4-hexyl-1,4-benzoxazin-3-one
CID 53364243
4-heptyl-7-iodo-1,4-benzoxazin-3-one
CID 79785529
6-amino-4-(6-hydroxyhexyl)-1,4-benzoxazin-3-one
CID 107703729
6-bromo-4-propyl-1,4-benzoxazin-3-one
CID 70699818

Frequently Asked Questions

What is the IUPAC name of 4-hexyl-6-hydroxy-1,4-benzoxazin-3-one?
The IUPAC name of 4-hexyl-6-hydroxy-1,4-benzoxazin-3-one (CID 82063394) is 4-hexyl-6-hydroxy-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-hexyl-6-hydroxy-1,4-benzoxazin-3-one?
The canonical SMILES for 4-hexyl-6-hydroxy-1,4-benzoxazin-3-one is CCCCCCN1C(=O)COc2ccc(O)cc21.
What is the InChIKey of 4-hexyl-6-hydroxy-1,4-benzoxazin-3-one?
The InChIKey is GKTWXYUGDKRVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-2-3-4-5-8-15-12-9-11(16)6-7-13(12)18-10-14(15)17/h6-7,9,16H,2-5,8,10H2,1H3.
What are the key properties of 4-hexyl-6-hydroxy-1,4-benzoxazin-3-one?
4-hexyl-6-hydroxy-1,4-benzoxazin-3-one has a molecular weight of 249.31 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyl-6-hydroxy-1,4-benzoxazin-3-one is sourced from PubChem (CID 82063394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).