2-[(2S)-6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid

C12H12ClNO4 — CID 7080943

IUPAC2-[(2S)-6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
SMILESCC[C@@H]1Oc2ccc(Cl)cc2N(CC(=O)O)C1=O
InChIInChI=1S/C12H12ClNO4/c1-2-9-12(17)14(6-11(15)16)8-5-7(13)3-4-10(8)18-9/h3-5,9H,2,6H2,1H3,(H,15,16)/t9-/m0/s1
InChIKeyYWJREARBMJRLFY-VIFPVBQESA-N
MW269.68 g/mol
LogP1.93
Rot. Bonds3

About 2-[(2S)-6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid

2-[(2S)-6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid (PubChem CID 7080943) has the molecular formula C12H12ClNO4 and a molecular weight of 269.68 g/mol. Its IUPAC name is 2-[(2S)-6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
PubChem CID7080943
Molecular FormulaC12H12ClNO4
Molecular Weight269.68 g/mol
Exact Mass269.05
IUPAC Name2-[(2S)-6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
SMILESCC[C@@H]1Oc2ccc(Cl)cc2N(CC(=O)O)C1=O
InChIInChI=1S/C12H12ClNO4/c1-2-9-12(17)14(6-11(15)16)8-5-7(13)3-4-10(8)18-9/h3-5,9H,2,6H2,1H3,(H,15,16)/t9-/m0/s1
InChIKeyYWJREARBMJRLFY-VIFPVBQESA-N
XLogP1.93
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.68
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(2S)-6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

N-benzyl-2-(6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 3267583
6-chloro-2-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one
CID 3526127
4-(2-amino-2-methylpropyl)-6-chloro-2-ethyl-1,4-benzoxazin-3-one
CID 82143212
2-[6-chloro-4-(2-methylpropyl)-3-oxo-1,4-benzoxazin-2-yl]acetic acid
CID 82025809
4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2-ethyl-6-methyl-1,4-benzoxazin-3-one
CID 4992824
2-(6-chloro-3-oxo-4-prop-2-enyl-1,4-benzoxazin-2-yl)acetic acid
CID 82025803
2-[6-chloro-4-(3-hydroxypropyl)-3-oxo-1,4-benzoxazin-2-yl]acetic acid
CID 82025813
2-ethyl-6-(hydroxymethyl)-4-(2-oxopropyl)-1,4-benzoxazin-3-one
CID 82338367
5-[4-[2-[(2S)-6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]piperazin-1-yl]-1,3,6-trimethylpyrimidine-2,4-dione
CID 92746843
3-[[2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]propanoic acid
CID 82032784
N-(2-acetamido-4-methyl-1,3-benzothiazol-6-yl)-2-(6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 46291117
4-[2-(azepan-1-yl)-2-oxoethyl]-2-ethyl-6-methyl-1,4-benzoxazin-3-one
CID 122176492

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid?
The IUPAC name of 2-[(2S)-6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid (CID 7080943) is 2-[(2S)-6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid?
The canonical SMILES for 2-[(2S)-6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid is CC[C@@H]1Oc2ccc(Cl)cc2N(CC(=O)O)C1=O.
What is the InChIKey of 2-[(2S)-6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid?
The InChIKey is YWJREARBMJRLFY-VIFPVBQESA-N. The full InChI is InChI=1S/C12H12ClNO4/c1-2-9-12(17)14(6-11(15)16)8-5-7(13)3-4-10(8)18-9/h3-5,9H,2,6H2,1H3,(H,15,16)/t9-/m0/s1.
What are the key properties of 2-[(2S)-6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid?
2-[(2S)-6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid has a molecular weight of 269.68 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid is sourced from PubChem (CID 7080943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).