2-(6-chloro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid

C14H16ClNO4 — CID 82142631

IUPAC2-(6-chloro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid
SMILESCC(C)C1Oc2ccc(Cl)cc2N(C(C)C(=O)O)C1=O
InChIInChI=1S/C14H16ClNO4/c1-7(2)12-13(17)16(8(3)14(18)19)10-6-9(15)4-5-11(10)20-12/h4-8,12H,1-3H3,(H,18,19)
InChIKeyIHFMSLCREWJYJE-UHFFFAOYSA-N
MW297.74 g/mol
LogP2.56
Rot. Bonds3

About 2-(6-chloro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid

2-(6-chloro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid (PubChem CID 82142631) has the molecular formula C14H16ClNO4 and a molecular weight of 297.74 g/mol. Its IUPAC name is 2-(6-chloro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid.

Molecular Properties

Compound Name2-(6-chloro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid
PubChem CID82142631
Molecular FormulaC14H16ClNO4
Molecular Weight297.74 g/mol
Exact Mass297.08
IUPAC Name2-(6-chloro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid
SMILESCC(C)C1Oc2ccc(Cl)cc2N(C(C)C(=O)O)C1=O
InChIInChI=1S/C14H16ClNO4/c1-7(2)12-13(17)16(8(3)14(18)19)10-6-9(15)4-5-11(10)20-12/h4-8,12H,1-3H3,(H,18,19)
InChIKeyIHFMSLCREWJYJE-UHFFFAOYSA-N
XLogP2.56
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid?
The IUPAC name of 2-(6-chloro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid (CID 82142631) is 2-(6-chloro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid.
What is the SMILES notation for 2-(6-chloro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid?
The canonical SMILES for 2-(6-chloro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid is CC(C)C1Oc2ccc(Cl)cc2N(C(C)C(=O)O)C1=O.
What is the InChIKey of 2-(6-chloro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid?
The InChIKey is IHFMSLCREWJYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO4/c1-7(2)12-13(17)16(8(3)14(18)19)10-6-9(15)4-5-11(10)20-12/h4-8,12H,1-3H3,(H,18,19).
What are the key properties of 2-(6-chloro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid?
2-(6-chloro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid has a molecular weight of 297.74 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid is sourced from PubChem (CID 82142631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).