4-(2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid

C12H15NO3 — CID 119134717

IUPAC4-(2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid
SMILESO=C(O)CCCN1CCOc2ccccc21
InChIInChI=1S/C12H15NO3/c14-12(15)6-3-7-13-8-9-16-11-5-2-1-4-10(11)13/h1-2,4-5H,3,6-9H2,(H,14,15)
InChIKeyHQIRSRDWTLVKMY-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.75
Rot. Bonds4

About 4-(2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid

4-(2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid (PubChem CID 119134717) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid
PubChem CID119134717
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name4-(2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid
SMILESO=C(O)CCCN1CCOc2ccccc21
InChIInChI=1S/C12H15NO3/c14-12(15)6-3-7-13-8-9-16-11-5-2-1-4-10(11)13/h1-2,4-5H,3,6-9H2,(H,14,15)
InChIKeyHQIRSRDWTLVKMY-UHFFFAOYSA-N
XLogP1.75
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid?
The IUPAC name of 4-(2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid (CID 119134717) is 4-(2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid is O=C(O)CCCN1CCOc2ccccc21.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid?
The InChIKey is HQIRSRDWTLVKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c14-12(15)6-3-7-13-8-9-16-11-5-2-1-4-10(11)13/h1-2,4-5H,3,6-9H2,(H,14,15).
What are the key properties of 4-(2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid?
4-(2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid has a molecular weight of 221.26 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid is sourced from PubChem (CID 119134717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).