3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]chromen-2-one;hydrochloride

C15H14ClN3O3 — CID 120863265

IUPAC3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]chromen-2-one;hydrochloride
SMILESCl.NC1(c2noc(-c3cc4ccccc4oc3=O)n2)CCC1
InChIInChI=1S/C15H13N3O3.ClH/c16-15(6-3-7-15)14-17-12(21-18-14)10-8-9-4-1-2-5-11(9)20-13(10)19;/h1-2,4-5,8H,3,6-7,16H2;1H
InChIKeyUJRDYALCBBOEQF-UHFFFAOYSA-N
MW319.75 g/mol
LogP2.60
Rot. Bonds2

About 3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]chromen-2-one;hydrochloride

3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]chromen-2-one;hydrochloride (PubChem CID 120863265) has the molecular formula C15H14ClN3O3 and a molecular weight of 319.75 g/mol. Its IUPAC name is 3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]chromen-2-one;hydrochloride.

Molecular Properties

Compound Name3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]chromen-2-one;hydrochloride
PubChem CID120863265
Molecular FormulaC15H14ClN3O3
Molecular Weight319.75 g/mol
Exact Mass319.07
IUPAC Name3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]chromen-2-one;hydrochloride
SMILESCl.NC1(c2noc(-c3cc4ccccc4oc3=O)n2)CCC1
InChIInChI=1S/C15H13N3O3.ClH/c16-15(6-3-7-15)14-17-12(21-18-14)10-8-9-4-1-2-5-11(9)20-13(10)19;/h1-2,4-5,8H,3,6-7,16H2;1H
InChIKeyUJRDYALCBBOEQF-UHFFFAOYSA-N
XLogP2.60
TPSA95.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.75
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]chromen-2-one;hydrochloride
CID 120855673
1-[5-[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 167952103
2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]chromen-4-one
CID 167905774
1-[5-[(E)-2-(1-benzofuran-2-yl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120851886
1-[5-[3-(methoxymethyl)-1-benzofuran-2-yl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120851915
1-[5-(4-methoxynaphthalen-1-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120862773
1-[5-(2-pyrazol-1-ylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120859634
1-[5-(2-chloro-5-iodophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120860016
1-[5-(5-bromo-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120860206
1-[5-(5-phenyl-1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 137031670
1-[5-(4-methylquinolin-3-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120859220
1-[5-(2-prop-2-enoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120863570

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]chromen-2-one;hydrochloride?
The IUPAC name of 3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]chromen-2-one;hydrochloride (CID 120863265) is 3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]chromen-2-one;hydrochloride.
What is the SMILES notation for 3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]chromen-2-one;hydrochloride?
The canonical SMILES for 3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]chromen-2-one;hydrochloride is Cl.NC1(c2noc(-c3cc4ccccc4oc3=O)n2)CCC1.
What is the InChIKey of 3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]chromen-2-one;hydrochloride?
The InChIKey is UJRDYALCBBOEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3.ClH/c16-15(6-3-7-15)14-17-12(21-18-14)10-8-9-4-1-2-5-11(9)20-13(10)19;/h1-2,4-5,8H,3,6-7,16H2;1H.
What are the key properties of 3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]chromen-2-one;hydrochloride?
3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]chromen-2-one;hydrochloride has a molecular weight of 319.75 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]chromen-2-one;hydrochloride is sourced from PubChem (CID 120863265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).