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

C15H21NO2 — CID 143253505

IUPAC4-hexyl-6-methyl-1,4-benzoxazin-3-one
SMILESCCCCCCN1C(=O)COc2ccc(C)cc21
InChIInChI=1S/C15H21NO2/c1-3-4-5-6-9-16-13-10-12(2)7-8-14(13)18-11-15(16)17/h7-8,10H,3-6,9,11H2,1-2H3
InChIKeyDKOZHGDVFADNCS-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.30
Rot. Bonds5

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

4-hexyl-6-methyl-1,4-benzoxazin-3-one (PubChem CID 143253505) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 4-hexyl-6-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-hexyl-6-methyl-1,4-benzoxazin-3-one
PubChem CID143253505
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name4-hexyl-6-methyl-1,4-benzoxazin-3-one
SMILESCCCCCCN1C(=O)COc2ccc(C)cc21
InChIInChI=1S/C15H21NO2/c1-3-4-5-6-9-16-13-10-12(2)7-8-14(13)18-11-15(16)17/h7-8,10H,3-6,9,11H2,1-2H3
InChIKeyDKOZHGDVFADNCS-UHFFFAOYSA-N
XLogP3.30
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-hexyl-6-hydroxy-1,4-benzoxazin-3-one
CID 82063394
6-amino-4-heptyl-1,4-benzoxazin-3-one
CID 43479486
4-heptyl-6-(hydroxymethyl)-1,4-benzoxazin-3-one
CID 82338226
4-(2-aminoethyl)-6-methyl-1,4-benzoxazin-3-one
CID 82142296
6-(1-aminopropyl)-4-pentyl-1,4-benzoxazin-3-one
CID 82025924
7-fluoro-4-hexyl-1,4-benzoxazin-3-one
CID 53364243
4-heptyl-7-iodo-1,4-benzoxazin-3-one
CID 79785529
4-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobutyl]-6-methyl-1,4-benzoxazin-3-one
CID 20887570
4-heptyl-3-oxo-1,4-benzoxazine-7-carboxylic acid
CID 82025318
4-hexyl-7-(hydroxymethyl)-1,4-benzoxazin-3-one
CID 82338484
methyl 2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 3154550
6-bromo-4-propyl-1,4-benzoxazin-3-one
CID 70699818

Frequently Asked Questions

What is the IUPAC name of 4-hexyl-6-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-hexyl-6-methyl-1,4-benzoxazin-3-one (CID 143253505) is 4-hexyl-6-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-hexyl-6-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-hexyl-6-methyl-1,4-benzoxazin-3-one is CCCCCCN1C(=O)COc2ccc(C)cc21.
What is the InChIKey of 4-hexyl-6-methyl-1,4-benzoxazin-3-one?
The InChIKey is DKOZHGDVFADNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-3-4-5-6-9-16-13-10-12(2)7-8-14(13)18-11-15(16)17/h7-8,10H,3-6,9,11H2,1-2H3.
What are the key properties of 4-hexyl-6-methyl-1,4-benzoxazin-3-one?
4-hexyl-6-methyl-1,4-benzoxazin-3-one has a molecular weight of 247.34 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyl-6-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 143253505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).