2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-4-fluoro-6-nitroaniline;hydrochloride

C13H15ClFN5O3 — CID 120851921

IUPAC2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-4-fluoro-6-nitroaniline;hydrochloride
SMILESCl.Nc1c(-c2nc(C3(N)CCCC3)no2)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14FN5O3.ClH/c14-7-5-8(10(15)9(6-7)19(20)21)11-17-12(18-22-11)13(16)3-1-2-4-13;/h5-6H,1-4,15-16H2;1H
InChIKeyOIRVCHLPBVRKGB-UHFFFAOYSA-N
MW343.75 g/mol
LogP2.52
Rot. Bonds3

About 2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-4-fluoro-6-nitroaniline;hydrochloride

2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-4-fluoro-6-nitroaniline;hydrochloride (PubChem CID 120851921) has the molecular formula C13H15ClFN5O3 and a molecular weight of 343.75 g/mol. Its IUPAC name is 2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-4-fluoro-6-nitroaniline;hydrochloride.

Molecular Properties

Compound Name2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-4-fluoro-6-nitroaniline;hydrochloride
PubChem CID120851921
Molecular FormulaC13H15ClFN5O3
Molecular Weight343.75 g/mol
Exact Mass343.08
IUPAC Name2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-4-fluoro-6-nitroaniline;hydrochloride
SMILESCl.Nc1c(-c2nc(C3(N)CCCC3)no2)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14FN5O3.ClH/c14-7-5-8(10(15)9(6-7)19(20)21)11-17-12(18-22-11)13(16)3-1-2-4-13;/h5-6H,1-4,15-16H2;1H
InChIKeyOIRVCHLPBVRKGB-UHFFFAOYSA-N
XLogP2.52
TPSA134.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.75
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-4-methyl-6-nitroaniline
CID 120855620
1-[5-(5-methyl-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 65462850
1-[5-(4-bromo-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120864731
1-[5-(4-methylsulfanyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120862660
1-[5-(7-fluoroquinoxalin-5-yl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120850908
3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-4-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 120854564
1-[5-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine
CID 61351714
1-[5-(5-methyl-4-nitrothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120855214
1-[5-(2-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120861719
1-[5-(7-fluoro-2,3-dimethylquinoxalin-5-yl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120852901
1-[5-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine
CID 61354512
1-[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine
CID 61354112

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-4-fluoro-6-nitroaniline;hydrochloride?
The IUPAC name of 2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-4-fluoro-6-nitroaniline;hydrochloride (CID 120851921) is 2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-4-fluoro-6-nitroaniline;hydrochloride.
What is the SMILES notation for 2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-4-fluoro-6-nitroaniline;hydrochloride?
The canonical SMILES for 2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-4-fluoro-6-nitroaniline;hydrochloride is Cl.Nc1c(-c2nc(C3(N)CCCC3)no2)cc(F)cc1[N+](=O)[O-].
What is the InChIKey of 2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-4-fluoro-6-nitroaniline;hydrochloride?
The InChIKey is OIRVCHLPBVRKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN5O3.ClH/c14-7-5-8(10(15)9(6-7)19(20)21)11-17-12(18-22-11)13(16)3-1-2-4-13;/h5-6H,1-4,15-16H2;1H.
What are the key properties of 2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-4-fluoro-6-nitroaniline;hydrochloride?
2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-4-fluoro-6-nitroaniline;hydrochloride has a molecular weight of 343.75 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-4-fluoro-6-nitroaniline;hydrochloride is sourced from PubChem (CID 120851921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).