2-methyl-4-pentyl-1,4-benzoxazin-3-one

C14H19NO2 — CID 117007341

IUPAC2-methyl-4-pentyl-1,4-benzoxazin-3-one
SMILESCCCCCN1C(=O)C(C)Oc2ccccc21
InChIInChI=1S/C14H19NO2/c1-3-4-7-10-15-12-8-5-6-9-13(12)17-11(2)14(15)16/h5-6,8-9,11H,3-4,7,10H2,1-2H3
InChIKeyDTKZIUNKNQTHFG-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.99
Rot. Bonds4

About 2-methyl-4-pentyl-1,4-benzoxazin-3-one

2-methyl-4-pentyl-1,4-benzoxazin-3-one (PubChem CID 117007341) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 2-methyl-4-pentyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-methyl-4-pentyl-1,4-benzoxazin-3-one
PubChem CID117007341
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name2-methyl-4-pentyl-1,4-benzoxazin-3-one
SMILESCCCCCN1C(=O)C(C)Oc2ccccc21
InChIInChI=1S/C14H19NO2/c1-3-4-7-10-15-12-8-5-6-9-13(12)17-11(2)14(15)16/h5-6,8-9,11H,3-4,7,10H2,1-2H3
InChIKeyDTKZIUNKNQTHFG-UHFFFAOYSA-N
XLogP2.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.99
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-(5-chloropentyl)-2-methyl-1,4-benzoxazin-3-one
CID 43348370
4-hexyl-2-propyl-1,4-benzoxazin-3-one
CID 71156433
4-heptyl-7-hydroxy-2-methyl-1,4-benzoxazin-3-one
CID 82063646
1-butyl-3-methyl-4,1-benzoxazepine-2,5-dione
CID 10354602
N-butyl-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18132070
2-methyl-4-[3-(propan-2-ylamino)propyl]-1,4-benzoxazin-3-one
CID 61387973
2-methyl-4-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one
CID 61387963
N-ethyl-N-methyl-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 134063240
4-[3-(cyclopropylamino)propyl]-2-methyl-1,4-benzoxazin-3-one
CID 61387974
4-but-3-ynyl-2-methyl-1,4-benzoxazin-3-one
CID 63657858
2-methyl-4-(2-oxobutyl)-1,4-benzoxazin-3-one
CID 62038277
4-butyl-6-hydroxy-2-methyl-1,4-benzoxazin-3-one
CID 82063447

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-pentyl-1,4-benzoxazin-3-one?
The IUPAC name of 2-methyl-4-pentyl-1,4-benzoxazin-3-one (CID 117007341) is 2-methyl-4-pentyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-methyl-4-pentyl-1,4-benzoxazin-3-one?
The canonical SMILES for 2-methyl-4-pentyl-1,4-benzoxazin-3-one is CCCCCN1C(=O)C(C)Oc2ccccc21.
What is the InChIKey of 2-methyl-4-pentyl-1,4-benzoxazin-3-one?
The InChIKey is DTKZIUNKNQTHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-3-4-7-10-15-12-8-5-6-9-13(12)17-11(2)14(15)16/h5-6,8-9,11H,3-4,7,10H2,1-2H3.
What are the key properties of 2-methyl-4-pentyl-1,4-benzoxazin-3-one?
2-methyl-4-pentyl-1,4-benzoxazin-3-one has a molecular weight of 233.31 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-pentyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 117007341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).