1-[3-(6-chloro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]ethanamine

C13H12ClN3O2 — CID 102535616

IUPAC1-[3-(6-chloro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]ethanamine
SMILESCC(N)c1nc(C2=Cc3cc(Cl)ccc3OC2)no1
InChIInChI=1S/C13H12ClN3O2/c1-7(15)13-16-12(17-19-13)9-4-8-5-10(14)2-3-11(8)18-6-9/h2-5,7H,6,15H2,1H3
InChIKeyYFRBPISRTLWTLA-UHFFFAOYSA-N
MW277.71 g/mol
LogP2.68
Rot. Bonds2

About 1-[3-(6-chloro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]ethanamine

1-[3-(6-chloro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]ethanamine (PubChem CID 102535616) has the molecular formula C13H12ClN3O2 and a molecular weight of 277.71 g/mol. Its IUPAC name is 1-[3-(6-chloro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]ethanamine.

Molecular Properties

Compound Name1-[3-(6-chloro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]ethanamine
PubChem CID102535616
Molecular FormulaC13H12ClN3O2
Molecular Weight277.71 g/mol
Exact Mass277.06
IUPAC Name1-[3-(6-chloro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]ethanamine
SMILESCC(N)c1nc(C2=Cc3cc(Cl)ccc3OC2)no1
InChIInChI=1S/C13H12ClN3O2/c1-7(15)13-16-12(17-19-13)9-4-8-5-10(14)2-3-11(8)18-6-9/h2-5,7H,6,15H2,1H3
InChIKeyYFRBPISRTLWTLA-UHFFFAOYSA-N
XLogP2.68
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 102548765
1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 63092751
1-[5-(6-chloro-2H-chromen-3-yl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120854028
(1R)-1-[3-(5-chloro-2-propoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 129450963
(1S)-1-[3-(5-chloro-2-propoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 129450964
(1R)-1-[3-(2,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 96782248
1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 104788812
(1S)-1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 82616661
1-[3-(5-chlorothiophen-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 115081208
1-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 23008092
1-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 62387398
4-[5-(6-chloro-2H-chromen-3-yl)-1H-pyrrol-2-yl]benzoic acid
CID 18709772

Frequently Asked Questions

What is the IUPAC name of 1-[3-(6-chloro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]ethanamine?
The IUPAC name of 1-[3-(6-chloro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]ethanamine (CID 102535616) is 1-[3-(6-chloro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]ethanamine.
What is the SMILES notation for 1-[3-(6-chloro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]ethanamine?
The canonical SMILES for 1-[3-(6-chloro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]ethanamine is CC(N)c1nc(C2=Cc3cc(Cl)ccc3OC2)no1.
What is the InChIKey of 1-[3-(6-chloro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]ethanamine?
The InChIKey is YFRBPISRTLWTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2/c1-7(15)13-16-12(17-19-13)9-4-8-5-10(14)2-3-11(8)18-6-9/h2-5,7H,6,15H2,1H3.
What are the key properties of 1-[3-(6-chloro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]ethanamine?
1-[3-(6-chloro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]ethanamine has a molecular weight of 277.71 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6-chloro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]ethanamine is sourced from PubChem (CID 102535616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).