3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propanoic acid

C11H10ClNO4 — CID 2757392

IUPAC3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
SMILESO=C(O)CCN1C(=O)COc2ccc(Cl)cc21
InChIInChI=1S/C11H10ClNO4/c12-7-1-2-9-8(5-7)13(4-3-11(15)16)10(14)6-17-9/h1-2,5H,3-4,6H2,(H,15,16)
InChIKeyREQQIWCFXWGLDY-UHFFFAOYSA-N
MW255.66 g/mol
LogP1.54
Rot. Bonds3

About 3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propanoic acid

3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propanoic acid (PubChem CID 2757392) has the molecular formula C11H10ClNO4 and a molecular weight of 255.66 g/mol. Its IUPAC name is 3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
PubChem CID2757392
Molecular FormulaC11H10ClNO4
Molecular Weight255.66 g/mol
Exact Mass255.03
IUPAC Name3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
SMILESO=C(O)CCN1C(=O)COc2ccc(Cl)cc21
InChIInChI=1S/C11H10ClNO4/c12-7-1-2-9-8(5-7)13(4-3-11(15)16)10(14)6-17-9/h1-2,5H,3-4,6H2,(H,15,16)
InChIKeyREQQIWCFXWGLDY-UHFFFAOYSA-N
XLogP1.54
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.66
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-Chloro-2H-1,4-benzoxazin-3(4H)-one
CID 309259
2H-1,4-Benzoxazin-3(4H)-one, 6-chloro-2-methyl-
CID 22035
(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetic acid
CID 2735705
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 2994400
methyl (6-chloro-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetate
CID 3163338
Ethyl 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 3240998
3-(5-chloro-2-oxo-1,3-benzoxazol-3(2H)-yl)propanoic acid
CID 4396579
6-Cl-4-Val-D-DIBOA
CID 46183858
6-Chloro-4-[2-(4-methyl-piperidin-1-yl)-2-oxo-ethyl]-4H-benzo[1,4]oxazin-3-one
CID 2995165
2H-1,4-Benzoxazin-3(4H)-one, 6-chloro-4-hydroxy-
CID 83236
Diproxadol
CID 68688
2-(6-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetic acid
CID 2735706

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propanoic acid?
The IUPAC name of 3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propanoic acid (CID 2757392) is 3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propanoic acid.
What is the SMILES notation for 3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propanoic acid?
The canonical SMILES for 3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propanoic acid is O=C(O)CCN1C(=O)COc2ccc(Cl)cc21.
What is the InChIKey of 3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propanoic acid?
The InChIKey is REQQIWCFXWGLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO4/c12-7-1-2-9-8(5-7)13(4-3-11(15)16)10(14)6-17-9/h1-2,5H,3-4,6H2,(H,15,16).
What are the key properties of 3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propanoic acid?
3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propanoic acid has a molecular weight of 255.66 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propanoic acid is sourced from PubChem (CID 2757392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).