8-(2-aminoethyl)-5-hydroxy-4H-1,4-benzoxazin-3-one

C10H12N2O3 — CID 24958535

IUPAC8-(2-aminoethyl)-5-hydroxy-4H-1,4-benzoxazin-3-one
SMILESNCCc1ccc(O)c2c1OCC(=O)N2
InChIInChI=1S/C10H12N2O3/c11-4-3-6-1-2-7(13)9-10(6)15-5-8(14)12-9/h1-2,13H,3-5,11H2,(H,12,14)
InChIKeyOPXPMMZQJSTLNY-UHFFFAOYSA-N
MW208.22 g/mol
LogP0.22
Rot. Bonds2

About 8-(2-aminoethyl)-5-hydroxy-4H-1,4-benzoxazin-3-one

8-(2-aminoethyl)-5-hydroxy-4H-1,4-benzoxazin-3-one (PubChem CID 24958535) has the molecular formula C10H12N2O3 and a molecular weight of 208.22 g/mol. Its IUPAC name is 8-(2-aminoethyl)-5-hydroxy-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name8-(2-aminoethyl)-5-hydroxy-4H-1,4-benzoxazin-3-one
PubChem CID24958535
Molecular FormulaC10H12N2O3
Molecular Weight208.22 g/mol
Exact Mass208.08
IUPAC Name8-(2-aminoethyl)-5-hydroxy-4H-1,4-benzoxazin-3-one
SMILESNCCc1ccc(O)c2c1OCC(=O)N2
InChIInChI=1S/C10H12N2O3/c11-4-3-6-1-2-7(13)9-10(6)15-5-8(14)12-9/h1-2,13H,3-5,11H2,(H,12,14)
InChIKeyOPXPMMZQJSTLNY-UHFFFAOYSA-N
XLogP0.22
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(2-aminoethyl)-5-hydroxy-4H-1,4-benzoxazin-3-one?
The IUPAC name of 8-(2-aminoethyl)-5-hydroxy-4H-1,4-benzoxazin-3-one (CID 24958535) is 8-(2-aminoethyl)-5-hydroxy-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 8-(2-aminoethyl)-5-hydroxy-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 8-(2-aminoethyl)-5-hydroxy-4H-1,4-benzoxazin-3-one is NCCc1ccc(O)c2c1OCC(=O)N2.
What is the InChIKey of 8-(2-aminoethyl)-5-hydroxy-4H-1,4-benzoxazin-3-one?
The InChIKey is OPXPMMZQJSTLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3/c11-4-3-6-1-2-7(13)9-10(6)15-5-8(14)12-9/h1-2,13H,3-5,11H2,(H,12,14).
What are the key properties of 8-(2-aminoethyl)-5-hydroxy-4H-1,4-benzoxazin-3-one?
8-(2-aminoethyl)-5-hydroxy-4H-1,4-benzoxazin-3-one has a molecular weight of 208.22 g/mol, XLogP of 0.22, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-aminoethyl)-5-hydroxy-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 24958535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).