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

C16H16ClN3O3 — CID 120855673

IUPAC3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]chromen-2-one;hydrochloride
SMILESCl.NC1(c2noc(-c3cc4ccccc4oc3=O)n2)CCCC1
InChIInChI=1S/C16H15N3O3.ClH/c17-16(7-3-4-8-16)15-18-13(22-19-15)11-9-10-5-1-2-6-12(10)21-14(11)20;/h1-2,5-6,9H,3-4,7-8,17H2;1H
InChIKeyHPBURJSRHJTRKQ-UHFFFAOYSA-N
MW333.78 g/mol
LogP2.99
Rot. Bonds2

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

3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]chromen-2-one;hydrochloride (PubChem CID 120855673) has the molecular formula C16H16ClN3O3 and a molecular weight of 333.78 g/mol. Its IUPAC name is 3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]chromen-2-one;hydrochloride.

Molecular Properties

Compound Name3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]chromen-2-one;hydrochloride
PubChem CID120855673
Molecular FormulaC16H16ClN3O3
Molecular Weight333.78 g/mol
Exact Mass333.09
IUPAC Name3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]chromen-2-one;hydrochloride
SMILESCl.NC1(c2noc(-c3cc4ccccc4oc3=O)n2)CCCC1
InChIInChI=1S/C16H15N3O3.ClH/c17-16(7-3-4-8-16)15-18-13(22-19-15)11-9-10-5-1-2-6-12(10)21-14(11)20;/h1-2,5-6,9H,3-4,7-8,17H2;1H
InChIKeyHPBURJSRHJTRKQ-UHFFFAOYSA-N
XLogP2.99
TPSA95.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 52.99
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-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]chromen-2-one;hydrochloride
CID 120863265
1-[5-[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 167952103
1-[5-[(E)-2-(1-benzofuran-2-yl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120851886
2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]chromen-4-one
CID 167905774
1-[5-(1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine
CID 61406799
1-[5-(3-bromo-2-methylphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120850184
1-[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine
CID 61354112
1-[5-[3-(methoxymethyl)-1-benzofuran-2-yl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120851915
1-[5-(2-pyrazol-1-ylphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120851364
3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-2H-isoquinolin-1-one;hydrochloride
CID 120852980
1-[5-(2-methyl-6-phenyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120850455
1-[5-(3,6-dimethylpyridazin-4-yl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 104672150

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]chromen-2-one;hydrochloride?
The IUPAC name of 3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]chromen-2-one;hydrochloride (CID 120855673) is 3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]chromen-2-one;hydrochloride.
What is the SMILES notation for 3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]chromen-2-one;hydrochloride?
The canonical SMILES for 3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]chromen-2-one;hydrochloride is Cl.NC1(c2noc(-c3cc4ccccc4oc3=O)n2)CCCC1.
What is the InChIKey of 3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]chromen-2-one;hydrochloride?
The InChIKey is HPBURJSRHJTRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3.ClH/c17-16(7-3-4-8-16)15-18-13(22-19-15)11-9-10-5-1-2-6-12(10)21-14(11)20;/h1-2,5-6,9H,3-4,7-8,17H2;1H.
What are the key properties of 3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]chromen-2-one;hydrochloride?
3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]chromen-2-one;hydrochloride has a molecular weight of 333.78 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]chromen-2-one;hydrochloride is sourced from PubChem (CID 120855673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).