4-heptyl-6-(hydroxymethyl)-1,4-benzoxazin-3-one

C16H23NO3 — CID 82338226

IUPAC4-heptyl-6-(hydroxymethyl)-1,4-benzoxazin-3-one
SMILESCCCCCCCN1C(=O)COc2ccc(CO)cc21
InChIInChI=1S/C16H23NO3/c1-2-3-4-5-6-9-17-14-10-13(11-18)7-8-15(14)20-12-16(17)19/h7-8,10,18H,2-6,9,11-12H2,1H3
InChIKeyGZSHGZVPDCKHEL-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.87
Rot. Bonds7

About 4-heptyl-6-(hydroxymethyl)-1,4-benzoxazin-3-one

4-heptyl-6-(hydroxymethyl)-1,4-benzoxazin-3-one (PubChem CID 82338226) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 4-heptyl-6-(hydroxymethyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-heptyl-6-(hydroxymethyl)-1,4-benzoxazin-3-one
PubChem CID82338226
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name4-heptyl-6-(hydroxymethyl)-1,4-benzoxazin-3-one
SMILESCCCCCCCN1C(=O)COc2ccc(CO)cc21
InChIInChI=1S/C16H23NO3/c1-2-3-4-5-6-9-17-14-10-13(11-18)7-8-15(14)20-12-16(17)19/h7-8,10,18H,2-6,9,11-12H2,1H3
InChIKeyGZSHGZVPDCKHEL-UHFFFAOYSA-N
XLogP2.87
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.87
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-7-(hydroxymethyl)-1,4-benzoxazin-3-one
CID 82338484
4-hexyl-6-hydroxy-1,4-benzoxazin-3-one
CID 82063394
4-hexyl-6-methyl-1,4-benzoxazin-3-one
CID 143253505
6-amino-4-heptyl-1,4-benzoxazin-3-one
CID 43479486
6-(hydroxymethyl)-8-methoxy-4-pentyl-1,4-benzoxazin-3-one
CID 82155558
4-(3-hydroxypropyl)-6-(methylaminomethyl)-1,4-benzoxazin-3-one
CID 115216942
6-(2-aminoethyl)-4-(4-hydroxybutyl)-1,4-benzoxazin-3-one
CID 115217799
6-(1-aminopropyl)-4-pentyl-1,4-benzoxazin-3-one
CID 82025924
4-heptyl-3-oxo-1,4-benzoxazine-7-carboxylic acid
CID 82025318
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

Frequently Asked Questions

What is the IUPAC name of 4-heptyl-6-(hydroxymethyl)-1,4-benzoxazin-3-one?
The IUPAC name of 4-heptyl-6-(hydroxymethyl)-1,4-benzoxazin-3-one (CID 82338226) is 4-heptyl-6-(hydroxymethyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-heptyl-6-(hydroxymethyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 4-heptyl-6-(hydroxymethyl)-1,4-benzoxazin-3-one is CCCCCCCN1C(=O)COc2ccc(CO)cc21.
What is the InChIKey of 4-heptyl-6-(hydroxymethyl)-1,4-benzoxazin-3-one?
The InChIKey is GZSHGZVPDCKHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-2-3-4-5-6-9-17-14-10-13(11-18)7-8-15(14)20-12-16(17)19/h7-8,10,18H,2-6,9,11-12H2,1H3.
What are the key properties of 4-heptyl-6-(hydroxymethyl)-1,4-benzoxazin-3-one?
4-heptyl-6-(hydroxymethyl)-1,4-benzoxazin-3-one has a molecular weight of 277.36 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptyl-6-(hydroxymethyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 82338226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).