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

C12H16NO4P — CID 20580605

IUPAC2-(2-hydroxyethyl)-2-(2-phosphanyloxyethyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2ccccc2OC1(CCO)CCOP
InChIInChI=1S/C12H16NO4P/c14-7-5-12(6-8-16-18)11(15)13-9-3-1-2-4-10(9)17-12/h1-4,14H,5-8,18H2,(H,13,15)
InChIKeyJKJCGLHUSOZHFQ-UHFFFAOYSA-N
MW269.24 g/mol
LogP1.34
Rot. Bonds5

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

2-(2-hydroxyethyl)-2-(2-phosphanyloxyethyl)-4H-1,4-benzoxazin-3-one (PubChem CID 20580605) has the molecular formula C12H16NO4P and a molecular weight of 269.24 g/mol. Its IUPAC name is 2-(2-hydroxyethyl)-2-(2-phosphanyloxyethyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-(2-hydroxyethyl)-2-(2-phosphanyloxyethyl)-4H-1,4-benzoxazin-3-one
PubChem CID20580605
Molecular FormulaC12H16NO4P
Molecular Weight269.24 g/mol
Exact Mass269.08
IUPAC Name2-(2-hydroxyethyl)-2-(2-phosphanyloxyethyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2ccccc2OC1(CCO)CCOP
InChIInChI=1S/C12H16NO4P/c14-7-5-12(6-8-16-18)11(15)13-9-3-1-2-4-10(9)17-12/h1-4,14H,5-8,18H2,(H,13,15)
InChIKeyJKJCGLHUSOZHFQ-UHFFFAOYSA-N
XLogP1.34
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.24
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-(3-hydroxypropyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75770062
2-(2-phenyl-3H-1,3-benzoxazol-2-yl)ethanol
CID 102526997
N-ethyl-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 56686360
N-(1-hydroxypropan-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 155953308
(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbohydrazide
CID 7091030
methyl (2R)-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]-2-phenylacetate
CID 1473076
3-methyl-2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl)amino]butanoic acid
CID 75795802
N-(1,3-benzoxazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75795837
N-ethyl-2-methyl-3-oxo-N-(pyridin-4-ylmethyl)-4H-1,4-benzoxazine-2-carboxamide
CID 75795774
ethane;2-(2-hydroxyethyl)-4H-1,4-benzoxazin-3-one
CID 90923836
methyl 1,3-dimethyl-4-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]pyrazole-5-carboxylate
CID 51720014
2-methyl-3-oxo-N-(2-pyridin-2-ylethyl)-4H-1,4-benzoxazine-2-carboxamide
CID 56730054

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethyl)-2-(2-phosphanyloxyethyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2-(2-hydroxyethyl)-2-(2-phosphanyloxyethyl)-4H-1,4-benzoxazin-3-one (CID 20580605) is 2-(2-hydroxyethyl)-2-(2-phosphanyloxyethyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-(2-hydroxyethyl)-2-(2-phosphanyloxyethyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2-(2-hydroxyethyl)-2-(2-phosphanyloxyethyl)-4H-1,4-benzoxazin-3-one is O=C1Nc2ccccc2OC1(CCO)CCOP.
What is the InChIKey of 2-(2-hydroxyethyl)-2-(2-phosphanyloxyethyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is JKJCGLHUSOZHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16NO4P/c14-7-5-12(6-8-16-18)11(15)13-9-3-1-2-4-10(9)17-12/h1-4,14H,5-8,18H2,(H,13,15).
What are the key properties of 2-(2-hydroxyethyl)-2-(2-phosphanyloxyethyl)-4H-1,4-benzoxazin-3-one?
2-(2-hydroxyethyl)-2-(2-phosphanyloxyethyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 269.24 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyl)-2-(2-phosphanyloxyethyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 20580605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).