2-ethyl-6-(1-hydroxyethyl)-4-methyl-1,4-benzoxazin-3-one

C13H17NO3 — CID 82354955

IUPAC2-ethyl-6-(1-hydroxyethyl)-4-methyl-1,4-benzoxazin-3-one
SMILESCCC1Oc2ccc(C(C)O)cc2N(C)C1=O
InChIInChI=1S/C13H17NO3/c1-4-11-13(16)14(3)10-7-9(8(2)15)5-6-12(10)17-11/h5-8,11,15H,4H2,1-3H3
InChIKeyWWRZGTAJNVANSF-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.87
Rot. Bonds2

About 2-ethyl-6-(1-hydroxyethyl)-4-methyl-1,4-benzoxazin-3-one

2-ethyl-6-(1-hydroxyethyl)-4-methyl-1,4-benzoxazin-3-one (PubChem CID 82354955) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 2-ethyl-6-(1-hydroxyethyl)-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-ethyl-6-(1-hydroxyethyl)-4-methyl-1,4-benzoxazin-3-one
PubChem CID82354955
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name2-ethyl-6-(1-hydroxyethyl)-4-methyl-1,4-benzoxazin-3-one
SMILESCCC1Oc2ccc(C(C)O)cc2N(C)C1=O
InChIInChI=1S/C13H17NO3/c1-4-11-13(16)14(3)10-7-9(8(2)15)5-6-12(10)17-11/h5-8,11,15H,4H2,1-3H3
InChIKeyWWRZGTAJNVANSF-UHFFFAOYSA-N
XLogP1.87
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(1-aminoethyl)-2-ethyl-4-methyl-1,4-benzoxazin-3-one
CID 82025543
2-ethyl-7-(hydroxymethyl)-4-methyl-1,4-benzoxazin-3-one
CID 82338580
6-(2-aminoethylsulfonyl)-2-ethyl-4-methyl-1,4-benzoxazin-3-one
CID 82355072
2-[(2-ethyl-4-methyl-3-oxo-1,4-benzoxazin-6-yl)sulfonylamino]acetic acid
CID 82354975
2-butyl-6-(1-hydroxy-2-imidazol-1-ylethyl)-4-methyl-1,4-benzoxazin-3-one
CID 15955643
2-(aminomethyl)-6-ethyl-4-methyl-1,4-benzoxazin-3-one
CID 82231045
1-(2-methyl-4-propyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanol
CID 82354946
2-ethyl-4-methyl-6-(piperidine-2-carbonyl)-1,4-benzoxazin-3-one
CID 82339617
2,4-diethyl-6-[hydroxy(pyrrolidin-2-yl)methyl]-1,4-benzoxazin-3-one
CID 82339706
6-(1-aminopropyl)-2-ethyl-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one
CID 82025915
2-[(2-ethylphenyl)methyl]-6-hydroxy-4-methyl-1,4-benzoxazin-3-one
CID 82229238
2-(4,6-dimethyl-3-oxo-1,4-benzoxazin-2-yl)acetic acid
CID 82025526

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-(1-hydroxyethyl)-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 2-ethyl-6-(1-hydroxyethyl)-4-methyl-1,4-benzoxazin-3-one (CID 82354955) is 2-ethyl-6-(1-hydroxyethyl)-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-ethyl-6-(1-hydroxyethyl)-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 2-ethyl-6-(1-hydroxyethyl)-4-methyl-1,4-benzoxazin-3-one is CCC1Oc2ccc(C(C)O)cc2N(C)C1=O.
What is the InChIKey of 2-ethyl-6-(1-hydroxyethyl)-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is WWRZGTAJNVANSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-4-11-13(16)14(3)10-7-9(8(2)15)5-6-12(10)17-11/h5-8,11,15H,4H2,1-3H3.
What are the key properties of 2-ethyl-6-(1-hydroxyethyl)-4-methyl-1,4-benzoxazin-3-one?
2-ethyl-6-(1-hydroxyethyl)-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 235.28 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-(1-hydroxyethyl)-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82354955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).