2-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetic acid

C11H11NO4 — CID 96672277

IUPAC2-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetic acid
SMILESC[C@H]1Oc2ccc(CC(=O)O)cc2NC1=O
InChIInChI=1S/C11H11NO4/c1-6-11(15)12-8-4-7(5-10(13)14)2-3-9(8)16-6/h2-4,6H,5H2,1H3,(H,12,15)(H,13,14)/t6-/m1/s1
InChIKeyHFPDYKOALACJHP-ZCFIWIBFSA-N
MW221.21 g/mol
LogP1.03
Rot. Bonds2

About 2-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetic acid

2-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetic acid (PubChem CID 96672277) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is 2-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetic acid
PubChem CID96672277
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name2-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetic acid
SMILESC[C@H]1Oc2ccc(CC(=O)O)cc2NC1=O
InChIInChI=1S/C11H11NO4/c1-6-11(15)12-8-4-7(5-10(13)14)2-3-9(8)16-6/h2-4,6H,5H2,1H3,(H,12,15)(H,13,14)/t6-/m1/s1
InChIKeyHFPDYKOALACJHP-ZCFIWIBFSA-N
XLogP1.03
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-N-phenylacetamide
CID 110770558
N-methyl-2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-N-phenylacetamide
CID 110770562
methyl-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamic acid
CID 115171007
2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazin-3-one
CID 110770503
N-methyl-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl bromide
CID 115193782
N-(2,6-dimethylphenyl)-2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
CID 110770569
6-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 116928890
N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl chloride
CID 115194667
6-(2-chloroethyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82255541
6-(2-aminoethyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 22623121
N-(5-methyl-1,2-oxazol-3-yl)-2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
CID 110770609
N-[2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
CID 110790024

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetic acid?
The IUPAC name of 2-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetic acid (CID 96672277) is 2-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetic acid.
What is the SMILES notation for 2-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetic acid?
The canonical SMILES for 2-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetic acid is C[C@H]1Oc2ccc(CC(=O)O)cc2NC1=O.
What is the InChIKey of 2-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetic acid?
The InChIKey is HFPDYKOALACJHP-ZCFIWIBFSA-N. The full InChI is InChI=1S/C11H11NO4/c1-6-11(15)12-8-4-7(5-10(13)14)2-3-9(8)16-6/h2-4,6H,5H2,1H3,(H,12,15)(H,13,14)/t6-/m1/s1.
What are the key properties of 2-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetic acid?
2-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetic acid has a molecular weight of 221.21 g/mol, XLogP of 1.03, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetic acid is sourced from PubChem (CID 96672277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).