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

C12H12ClNO4 — CID 3244604

IUPAC2-(6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid
SMILESCCC1Oc2ccc(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)
InChIKeyYWJREARBMJRLFY-UHFFFAOYSA-N
MW269.68 g/mol
LogP1.93
Rot. Bonds3

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

2-(6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid (PubChem CID 3244604) has the molecular formula C12H12ClNO4 and a molecular weight of 269.68 g/mol. Its IUPAC name is 2-(6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid.

Molecular Properties

Compound Name2-(6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid
PubChem CID3244604
Molecular FormulaC12H12ClNO4
Molecular Weight269.68 g/mol
Exact Mass269.05
IUPAC Name2-(6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid
SMILESCCC1Oc2ccc(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)
InChIKeyYWJREARBMJRLFY-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid?
The IUPAC name of 2-(6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid (CID 3244604) is 2-(6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid.
What is the SMILES notation for 2-(6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid?
The canonical SMILES for 2-(6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid is CCC1Oc2ccc(Cl)cc2N(CC(=O)O)C1=O.
What is the InChIKey of 2-(6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid?
The InChIKey is YWJREARBMJRLFY-UHFFFAOYSA-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).
What are the key properties of 2-(6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid?
2-(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-(6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid is sourced from PubChem (CID 3244604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).