(2S)-3-ethyl-2-methyl-2H-1,3-benzoxazin-4-one

C11H13NO2 — CID 125490718

IUPAC(2S)-3-ethyl-2-methyl-2H-1,3-benzoxazin-4-one
SMILESCCN1C(=O)c2ccccc2O[C@H]1C
InChIInChI=1S/C11H13NO2/c1-3-12-8(2)14-10-7-5-4-6-9(10)11(12)13/h4-8H,3H2,1-2H3/t8-/m0/s1
InChIKeyRFNWUNPOIYWLEH-QMMMGPOBSA-N
MW191.23 g/mol
LogP1.89
Rot. Bonds1

About (2S)-3-ethyl-2-methyl-2H-1,3-benzoxazin-4-one

(2S)-3-ethyl-2-methyl-2H-1,3-benzoxazin-4-one (PubChem CID 125490718) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is (2S)-3-ethyl-2-methyl-2H-1,3-benzoxazin-4-one.

Molecular Properties

Compound Name(2S)-3-ethyl-2-methyl-2H-1,3-benzoxazin-4-one
PubChem CID125490718
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name(2S)-3-ethyl-2-methyl-2H-1,3-benzoxazin-4-one
SMILESCCN1C(=O)c2ccccc2O[C@H]1C
InChIInChI=1S/C11H13NO2/c1-3-12-8(2)14-10-7-5-4-6-9(10)11(12)13/h4-8H,3H2,1-2H3/t8-/m0/s1
InChIKeyRFNWUNPOIYWLEH-QMMMGPOBSA-N
XLogP1.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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3-ethyl-2-methyl-2H-1,3-benzoxazole-5-sulfonic acid
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2-(3-methylpentan-3-yl)-2,3-dihydrochromen-4-one
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2-(ethylamino)-3,4-dihydro-2H-1-benzoxepin-5-one
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2-hydroxyisoindole-1,3-dione;propane
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(2R,3R)-2-hydroxy-3-methyl-2,3-dihydrochromen-4-one
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Frequently Asked Questions

What is the IUPAC name of (2S)-3-ethyl-2-methyl-2H-1,3-benzoxazin-4-one?
The IUPAC name of (2S)-3-ethyl-2-methyl-2H-1,3-benzoxazin-4-one (CID 125490718) is (2S)-3-ethyl-2-methyl-2H-1,3-benzoxazin-4-one.
What is the SMILES notation for (2S)-3-ethyl-2-methyl-2H-1,3-benzoxazin-4-one?
The canonical SMILES for (2S)-3-ethyl-2-methyl-2H-1,3-benzoxazin-4-one is CCN1C(=O)c2ccccc2O[C@H]1C.
What is the InChIKey of (2S)-3-ethyl-2-methyl-2H-1,3-benzoxazin-4-one?
The InChIKey is RFNWUNPOIYWLEH-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H13NO2/c1-3-12-8(2)14-10-7-5-4-6-9(10)11(12)13/h4-8H,3H2,1-2H3/t8-/m0/s1.
What are the key properties of (2S)-3-ethyl-2-methyl-2H-1,3-benzoxazin-4-one?
(2S)-3-ethyl-2-methyl-2H-1,3-benzoxazin-4-one has a molecular weight of 191.23 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-ethyl-2-methyl-2H-1,3-benzoxazin-4-one is sourced from PubChem (CID 125490718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).