[3-(1,2-oxazol-3-yl)-4-oxochromen-7-yl] 2-aminopropanoate;hydrochloride

C15H13ClN2O5 — CID 16824414

IUPAC[3-(1,2-oxazol-3-yl)-4-oxochromen-7-yl] 2-aminopropanoate;hydrochloride
SMILESCC(N)C(=O)Oc1ccc2c(=O)c(-c3ccon3)coc2c1.Cl
InChIInChI=1S/C15H12N2O5.ClH/c1-8(16)15(19)22-9-2-3-10-13(6-9)20-7-11(14(10)18)12-4-5-21-17-12;/h2-8H,16H2,1H3;1H
InChIKeyCZINZRAILYYXQY-UHFFFAOYSA-N
MW336.73 g/mol
LogP2.12
Rot. Bonds3

About [3-(1,2-oxazol-3-yl)-4-oxochromen-7-yl] 2-aminopropanoate;hydrochloride

[3-(1,2-oxazol-3-yl)-4-oxochromen-7-yl] 2-aminopropanoate;hydrochloride (PubChem CID 16824414) has the molecular formula C15H13ClN2O5 and a molecular weight of 336.73 g/mol. Its IUPAC name is [3-(1,2-oxazol-3-yl)-4-oxochromen-7-yl] 2-aminopropanoate;hydrochloride.

Molecular Properties

Compound Name[3-(1,2-oxazol-3-yl)-4-oxochromen-7-yl] 2-aminopropanoate;hydrochloride
PubChem CID16824414
Molecular FormulaC15H13ClN2O5
Molecular Weight336.73 g/mol
Exact Mass336.05
IUPAC Name[3-(1,2-oxazol-3-yl)-4-oxochromen-7-yl] 2-aminopropanoate;hydrochloride
SMILESCC(N)C(=O)Oc1ccc2c(=O)c(-c3ccon3)coc2c1.Cl
InChIInChI=1S/C15H12N2O5.ClH/c1-8(16)15(19)22-9-2-3-10-13(6-9)20-7-11(14(10)18)12-4-5-21-17-12;/h2-8H,16H2,1H3;1H
InChIKeyCZINZRAILYYXQY-UHFFFAOYSA-N
XLogP2.12
TPSA108.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.73
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-(1,2-oxazol-3-yl)-4-oxochromen-7-yl] 2-aminopropanoate
CID 4025868
[(2R)-1-oxo-1-(4-oxo-3-quinolin-2-ylchromen-7-yl)oxypropan-2-yl]azanium
CID 7069103
[6-methyl-3-(1,2-oxazol-3-yl)-4-oxochromen-7-yl] acetate
CID 5111293
(4-oxo-3-phenoxychromen-7-yl) 2-aminopropanoate
CID 21204069
7-hydroxy-6-methyl-3-(1,2-oxazol-3-yl)chromen-4-one
CID 6001790
[8-methyl-3-(1,2-oxazol-3-yl)-4-oxochromen-7-yl] acetate
CID 3248181
(4-oxo-3-phenylchromen-7-yl) 2-chloro-2-phenylacetate
CID 110274410
[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] 2-methylpropanoate
CID 1181157
(4-oxo-3-phenylchromen-7-yl) 2-methoxyacetate
CID 23965769
[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 2-aminopropanoate
CID 21204102
[4-[4-oxo-7-(2,2,3,3,3-pentafluoropropanoyloxy)chromen-3-yl]phenyl] 2,2,3,3,3-pentafluoropropanoate
CID 91710836
7-(1-hydroxypropan-2-yloxy)-3-phenylchromen-4-one
CID 101159250

Frequently Asked Questions

What is the IUPAC name of [3-(1,2-oxazol-3-yl)-4-oxochromen-7-yl] 2-aminopropanoate;hydrochloride?
The IUPAC name of [3-(1,2-oxazol-3-yl)-4-oxochromen-7-yl] 2-aminopropanoate;hydrochloride (CID 16824414) is [3-(1,2-oxazol-3-yl)-4-oxochromen-7-yl] 2-aminopropanoate;hydrochloride.
What is the SMILES notation for [3-(1,2-oxazol-3-yl)-4-oxochromen-7-yl] 2-aminopropanoate;hydrochloride?
The canonical SMILES for [3-(1,2-oxazol-3-yl)-4-oxochromen-7-yl] 2-aminopropanoate;hydrochloride is CC(N)C(=O)Oc1ccc2c(=O)c(-c3ccon3)coc2c1.Cl.
What is the InChIKey of [3-(1,2-oxazol-3-yl)-4-oxochromen-7-yl] 2-aminopropanoate;hydrochloride?
The InChIKey is CZINZRAILYYXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O5.ClH/c1-8(16)15(19)22-9-2-3-10-13(6-9)20-7-11(14(10)18)12-4-5-21-17-12;/h2-8H,16H2,1H3;1H.
What are the key properties of [3-(1,2-oxazol-3-yl)-4-oxochromen-7-yl] 2-aminopropanoate;hydrochloride?
[3-(1,2-oxazol-3-yl)-4-oxochromen-7-yl] 2-aminopropanoate;hydrochloride has a molecular weight of 336.73 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,2-oxazol-3-yl)-4-oxochromen-7-yl] 2-aminopropanoate;hydrochloride is sourced from PubChem (CID 16824414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).