6-[3-(2-aminoethyl)-1,2-oxazol-5-yl]-4H-1,4-benzoxazin-3-one

C13H13N3O3 — CID 82483845

IUPAC6-[3-(2-aminoethyl)-1,2-oxazol-5-yl]-4H-1,4-benzoxazin-3-one
SMILESNCCc1cc(-c2ccc3c(c2)NC(=O)CO3)on1
InChIInChI=1S/C13H13N3O3/c14-4-3-9-6-12(19-16-9)8-1-2-11-10(5-8)15-13(17)7-18-11/h1-2,5-6H,3-4,7,14H2,(H,15,17)
InChIKeyNTMIUBCKLJNPGY-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.17
Rot. Bonds3

About 6-[3-(2-aminoethyl)-1,2-oxazol-5-yl]-4H-1,4-benzoxazin-3-one

6-[3-(2-aminoethyl)-1,2-oxazol-5-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 82483845) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 6-[3-(2-aminoethyl)-1,2-oxazol-5-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[3-(2-aminoethyl)-1,2-oxazol-5-yl]-4H-1,4-benzoxazin-3-one
PubChem CID82483845
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name6-[3-(2-aminoethyl)-1,2-oxazol-5-yl]-4H-1,4-benzoxazin-3-one
SMILESNCCc1cc(-c2ccc3c(c2)NC(=O)CO3)on1
InChIInChI=1S/C13H13N3O3/c14-4-3-9-6-12(19-16-9)8-1-2-11-10(5-8)15-13(17)7-18-11/h1-2,5-6H,3-4,7,14H2,(H,15,17)
InChIKeyNTMIUBCKLJNPGY-UHFFFAOYSA-N
XLogP1.17
TPSA90.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

7-[3-(aminomethyl)-1,2-oxazol-5-yl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82483858
6-(3-piperidin-4-yl-1,2-oxazol-5-yl)-4H-1,4-benzoxazin-3-one
CID 177226925
6-phosphanyl-4H-1,4-benzoxazin-3-one
CID 142138259
6-(2-amino-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
CID 2061961
3-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,2-oxazole-5-carbonyl chloride
CID 82371348
5-(4-chlorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,2-oxazole-3-carboxamide
CID 33125130
6-[5-(aminomethyl)-1-ethylpyrazol-3-yl]-4H-1,4-benzoxazin-3-one
CID 84761603
6-(2-chloro-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
CID 116968112
[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methanamine
CID 28808405
2-[5-(3-chloro-4-fluorophenyl)-1,2-oxazol-3-yl]ethanamine
CID 82477361
6-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 116867442
6-(2-cyclopropyl-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
CID 35618773

Frequently Asked Questions

What is the IUPAC name of 6-[3-(2-aminoethyl)-1,2-oxazol-5-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[3-(2-aminoethyl)-1,2-oxazol-5-yl]-4H-1,4-benzoxazin-3-one (CID 82483845) is 6-[3-(2-aminoethyl)-1,2-oxazol-5-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[3-(2-aminoethyl)-1,2-oxazol-5-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[3-(2-aminoethyl)-1,2-oxazol-5-yl]-4H-1,4-benzoxazin-3-one is NCCc1cc(-c2ccc3c(c2)NC(=O)CO3)on1.
What is the InChIKey of 6-[3-(2-aminoethyl)-1,2-oxazol-5-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is NTMIUBCKLJNPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c14-4-3-9-6-12(19-16-9)8-1-2-11-10(5-8)15-13(17)7-18-11/h1-2,5-6H,3-4,7,14H2,(H,15,17).
What are the key properties of 6-[3-(2-aminoethyl)-1,2-oxazol-5-yl]-4H-1,4-benzoxazin-3-one?
6-[3-(2-aminoethyl)-1,2-oxazol-5-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 259.26 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2-aminoethyl)-1,2-oxazol-5-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 82483845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).