3-(8-cyano-3,4-dihydro-2H-1,4-benzoxazin-3-yl)propanoic acid

C12H12N2O3 — CID 84626838

IUPAC3-(8-cyano-3,4-dihydro-2H-1,4-benzoxazin-3-yl)propanoic acid
SMILESN#Cc1cccc2c1OCC(CCC(=O)O)N2
InChIInChI=1S/C12H12N2O3/c13-6-8-2-1-3-10-12(8)17-7-9(14-10)4-5-11(15)16/h1-3,9,14H,4-5,7H2,(H,15,16)
InChIKeyXPMWYHVWJFEALC-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.60
Rot. Bonds3

About 3-(8-cyano-3,4-dihydro-2H-1,4-benzoxazin-3-yl)propanoic acid

3-(8-cyano-3,4-dihydro-2H-1,4-benzoxazin-3-yl)propanoic acid (PubChem CID 84626838) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 3-(8-cyano-3,4-dihydro-2H-1,4-benzoxazin-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(8-cyano-3,4-dihydro-2H-1,4-benzoxazin-3-yl)propanoic acid
PubChem CID84626838
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name3-(8-cyano-3,4-dihydro-2H-1,4-benzoxazin-3-yl)propanoic acid
SMILESN#Cc1cccc2c1OCC(CCC(=O)O)N2
InChIInChI=1S/C12H12N2O3/c13-6-8-2-1-3-10-12(8)17-7-9(14-10)4-5-11(15)16/h1-3,9,14H,4-5,7H2,(H,15,16)
InChIKeyXPMWYHVWJFEALC-UHFFFAOYSA-N
XLogP1.60
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(8-cyano-3,4-dihydro-2H-1,4-benzoxazin-3-yl)propanoic acid?
The IUPAC name of 3-(8-cyano-3,4-dihydro-2H-1,4-benzoxazin-3-yl)propanoic acid (CID 84626838) is 3-(8-cyano-3,4-dihydro-2H-1,4-benzoxazin-3-yl)propanoic acid.
What is the SMILES notation for 3-(8-cyano-3,4-dihydro-2H-1,4-benzoxazin-3-yl)propanoic acid?
The canonical SMILES for 3-(8-cyano-3,4-dihydro-2H-1,4-benzoxazin-3-yl)propanoic acid is N#Cc1cccc2c1OCC(CCC(=O)O)N2.
What is the InChIKey of 3-(8-cyano-3,4-dihydro-2H-1,4-benzoxazin-3-yl)propanoic acid?
The InChIKey is XPMWYHVWJFEALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c13-6-8-2-1-3-10-12(8)17-7-9(14-10)4-5-11(15)16/h1-3,9,14H,4-5,7H2,(H,15,16).
What are the key properties of 3-(8-cyano-3,4-dihydro-2H-1,4-benzoxazin-3-yl)propanoic acid?
3-(8-cyano-3,4-dihydro-2H-1,4-benzoxazin-3-yl)propanoic acid has a molecular weight of 232.24 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-cyano-3,4-dihydro-2H-1,4-benzoxazin-3-yl)propanoic acid is sourced from PubChem (CID 84626838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).