4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoic acid

C12H12ClNO4 — CID 3244119

IUPAC4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCOc2ccc(Cl)cc21
InChIInChI=1S/C12H12ClNO4/c13-8-1-2-10-9(7-8)14(5-6-18-10)11(15)3-4-12(16)17/h1-2,7H,3-6H2,(H,16,17)
InChIKeyPYNSATMZGZHHCF-UHFFFAOYSA-N
MW269.68 g/mol
LogP1.93
Rot. Bonds3

About 4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoic acid

4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoic acid (PubChem CID 3244119) has the molecular formula C12H12ClNO4 and a molecular weight of 269.68 g/mol. Its IUPAC name is 4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoic acid
PubChem CID3244119
Molecular FormulaC12H12ClNO4
Molecular Weight269.68 g/mol
Exact Mass269.05
IUPAC Name4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCOc2ccc(Cl)cc21
InChIInChI=1S/C12H12ClNO4/c13-8-1-2-10-9(7-8)14(5-6-18-10)11(15)3-4-12(16)17/h1-2,7H,3-6H2,(H,16,17)
InChIKeyPYNSATMZGZHHCF-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 4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoic acid (CID 3244119) is 4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoic acid is O=C(O)CCC(=O)N1CCOc2ccc(Cl)cc21.
What is the InChIKey of 4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoic acid?
The InChIKey is PYNSATMZGZHHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO4/c13-8-1-2-10-9(7-8)14(5-6-18-10)11(15)3-4-12(16)17/h1-2,7H,3-6H2,(H,16,17).
What are the key properties of 4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoic acid?
4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoic 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 4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoic acid is sourced from PubChem (CID 3244119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).