ethane;2-(2-hydroxyethyl)-4H-1,4-benzoxazin-3-one

C14H23NO3 — CID 90923836

IUPACethane;2-(2-hydroxyethyl)-4H-1,4-benzoxazin-3-one
SMILESCC.CC.O=C1Nc2ccccc2OC1CCO
InChIInChI=1S/C10H11NO3.2C2H6/c12-6-5-9-10(13)11-7-3-1-2-4-8(7)14-9;2*1-2/h1-4,9,12H,5-6H2,(H,11,13);2*1-2H3
InChIKeyOLJHNLABGHNBMV-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.82
Rot. Bonds2

About ethane;2-(2-hydroxyethyl)-4H-1,4-benzoxazin-3-one

ethane;2-(2-hydroxyethyl)-4H-1,4-benzoxazin-3-one (PubChem CID 90923836) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is ethane;2-(2-hydroxyethyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Nameethane;2-(2-hydroxyethyl)-4H-1,4-benzoxazin-3-one
PubChem CID90923836
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Nameethane;2-(2-hydroxyethyl)-4H-1,4-benzoxazin-3-one
SMILESCC.CC.O=C1Nc2ccccc2OC1CCO
InChIInChI=1S/C10H11NO3.2C2H6/c12-6-5-9-10(13)11-7-3-1-2-4-8(7)14-9;2*1-2/h1-4,9,12H,5-6H2,(H,11,13);2*1-2H3
InChIKeyOLJHNLABGHNBMV-UHFFFAOYSA-N
XLogP2.82
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-aminoethyl)-4H-1,4-benzoxazin-3-one
CID 82111928
(2R)-6-ethylsulfonyl-2-(2-hydroxyethyl)-4H-1,4-benzoxazin-3-one
CID 7062055
2-ethyl-N-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]butanamide
CID 110404629
N-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]pentanamide
CID 110404623
2-(2-piperazin-1-ylethyl)-4H-1,4-benzoxazin-3-one
CID 116990893
N-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]furan-2-carboxamide
CID 110404630
4-bromo-N-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]benzamide
CID 110404641
3-methyl-N-[(3-oxo-4H-1,4-benzoxazin-2-yl)methyl]butanamide
CID 110404296
methyl 4-[(3-oxo-4H-1,4-benzoxazin-2-yl)methyl]benzoate
CID 22478824
(2R)-2-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazin-3-one
CID 51409579
methyl (2R)-3-hydroxy-2-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]propanoate
CID 9278062
methyl (2S)-3-hydroxy-2-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]propanoate
CID 9278063

Frequently Asked Questions

What is the IUPAC name of ethane;2-(2-hydroxyethyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of ethane;2-(2-hydroxyethyl)-4H-1,4-benzoxazin-3-one (CID 90923836) is ethane;2-(2-hydroxyethyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for ethane;2-(2-hydroxyethyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for ethane;2-(2-hydroxyethyl)-4H-1,4-benzoxazin-3-one is CC.CC.O=C1Nc2ccccc2OC1CCO.
What is the InChIKey of ethane;2-(2-hydroxyethyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is OLJHNLABGHNBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3.2C2H6/c12-6-5-9-10(13)11-7-3-1-2-4-8(7)14-9;2*1-2/h1-4,9,12H,5-6H2,(H,11,13);2*1-2H3.
What are the key properties of ethane;2-(2-hydroxyethyl)-4H-1,4-benzoxazin-3-one?
ethane;2-(2-hydroxyethyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 253.34 g/mol, XLogP of 2.82, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(2-hydroxyethyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 90923836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).