1-[5-(2-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride

C13H15ClN4O3 — CID 120861719

IUPAC1-[5-(2-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCc1c(-c2nc(C3(N)CCC3)no2)cccc1[N+](=O)[O-].Cl
InChIInChI=1S/C13H14N4O3.ClH/c1-8-9(4-2-5-10(8)17(18)19)11-15-12(16-20-11)13(14)6-3-7-13;/h2,4-5H,3,6-7,14H2,1H3;1H
InChIKeyBGZYGSGGBUQQCE-UHFFFAOYSA-N
MW310.74 g/mol
LogP2.71
Rot. Bonds3

About 1-[5-(2-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride

1-[5-(2-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (PubChem CID 120861719) has the molecular formula C13H15ClN4O3 and a molecular weight of 310.74 g/mol. Its IUPAC name is 1-[5-(2-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-(2-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
PubChem CID120861719
Molecular FormulaC13H15ClN4O3
Molecular Weight310.74 g/mol
Exact Mass310.08
IUPAC Name1-[5-(2-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCc1c(-c2nc(C3(N)CCC3)no2)cccc1[N+](=O)[O-].Cl
InChIInChI=1S/C13H14N4O3.ClH/c1-8-9(4-2-5-10(8)17(18)19)11-15-12(16-20-11)13(14)6-3-7-13;/h2,4-5H,3,6-7,14H2,1H3;1H
InChIKeyBGZYGSGGBUQQCE-UHFFFAOYSA-N
XLogP2.71
TPSA108.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(3-bromo-2-methylphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120850184
1-[5-(5-methyl-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 65462850
1-[5-(3-chloro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120860795
5-(2-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-amine
CID 63690310
3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-4-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 120854564
2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-4-methyl-6-nitroaniline
CID 120855620
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
5-(2-methyl-3-nitrophenyl)-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 878037
1-[5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120859522
1-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120859325
1-[5-(5-nitrothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120859392

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The IUPAC name of 1-[5-(2-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (CID 120861719) is 1-[5-(2-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.
What is the SMILES notation for 1-[5-(2-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The canonical SMILES for 1-[5-(2-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is Cc1c(-c2nc(C3(N)CCC3)no2)cccc1[N+](=O)[O-].Cl.
What is the InChIKey of 1-[5-(2-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The InChIKey is BGZYGSGGBUQQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3.ClH/c1-8-9(4-2-5-10(8)17(18)19)11-15-12(16-20-11)13(14)6-3-7-13;/h2,4-5H,3,6-7,14H2,1H3;1H.
What are the key properties of 1-[5-(2-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
1-[5-(2-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride has a molecular weight of 310.74 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is sourced from PubChem (CID 120861719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).