4-hexyl-7-(hydroxymethyl)-1,4-benzoxazin-3-one

C15H21NO3 — CID 82338484

IUPAC4-hexyl-7-(hydroxymethyl)-1,4-benzoxazin-3-one
SMILESCCCCCCN1C(=O)COc2cc(CO)ccc21
InChIInChI=1S/C15H21NO3/c1-2-3-4-5-8-16-13-7-6-12(10-17)9-14(13)19-11-15(16)18/h6-7,9,17H,2-5,8,10-11H2,1H3
InChIKeyNSKOZIBAHNLTSP-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.48
Rot. Bonds6

About 4-hexyl-7-(hydroxymethyl)-1,4-benzoxazin-3-one

4-hexyl-7-(hydroxymethyl)-1,4-benzoxazin-3-one (PubChem CID 82338484) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-hexyl-7-(hydroxymethyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-hexyl-7-(hydroxymethyl)-1,4-benzoxazin-3-one
PubChem CID82338484
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name4-hexyl-7-(hydroxymethyl)-1,4-benzoxazin-3-one
SMILESCCCCCCN1C(=O)COc2cc(CO)ccc21
InChIInChI=1S/C15H21NO3/c1-2-3-4-5-8-16-13-7-6-12(10-17)9-14(13)19-11-15(16)18/h6-7,9,17H,2-5,8,10-11H2,1H3
InChIKeyNSKOZIBAHNLTSP-UHFFFAOYSA-N
XLogP2.48
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.48
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-heptyl-6-(hydroxymethyl)-1,4-benzoxazin-3-one
CID 82338226
4-heptyl-3-oxo-1,4-benzoxazine-7-carboxylic acid
CID 82025318
4-[2-(dimethylamino)ethyl]-7-(hydroxymethyl)-1,4-benzoxazin-3-one
CID 82338508
7-fluoro-4-hexyl-1,4-benzoxazin-3-one
CID 53364243
4-heptyl-7-iodo-1,4-benzoxazin-3-one
CID 79785529
7-(hydroxymethyl)-4-(2-oxopropyl)-1,4-benzoxazin-3-one
CID 82338494
4-hexyl-6-hydroxy-1,4-benzoxazin-3-one
CID 82063394
2-[7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
CID 82338486
4-hexyl-6-methyl-1,4-benzoxazin-3-one
CID 143253505
6-amino-4-heptyl-1,4-benzoxazin-3-one
CID 43479486
(4-hexyl-2,3-dihydro-1,4-benzoxazin-7-yl)methanol
CID 82058002
2-(7-ethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid
CID 70898644

Frequently Asked Questions

What is the IUPAC name of 4-hexyl-7-(hydroxymethyl)-1,4-benzoxazin-3-one?
The IUPAC name of 4-hexyl-7-(hydroxymethyl)-1,4-benzoxazin-3-one (CID 82338484) is 4-hexyl-7-(hydroxymethyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-hexyl-7-(hydroxymethyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 4-hexyl-7-(hydroxymethyl)-1,4-benzoxazin-3-one is CCCCCCN1C(=O)COc2cc(CO)ccc21.
What is the InChIKey of 4-hexyl-7-(hydroxymethyl)-1,4-benzoxazin-3-one?
The InChIKey is NSKOZIBAHNLTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-2-3-4-5-8-16-13-7-6-12(10-17)9-14(13)19-11-15(16)18/h6-7,9,17H,2-5,8,10-11H2,1H3.
What are the key properties of 4-hexyl-7-(hydroxymethyl)-1,4-benzoxazin-3-one?
4-hexyl-7-(hydroxymethyl)-1,4-benzoxazin-3-one has a molecular weight of 263.34 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyl-7-(hydroxymethyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 82338484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).