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

C13H15ClN4O4 — CID 120861869

IUPAC1-[5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCl.NC1(c2noc(COc3ccc([N+](=O)[O-])cc3)n2)CCC1
InChIInChI=1S/C13H14N4O4.ClH/c14-13(6-1-7-13)12-15-11(21-16-12)8-20-10-4-2-9(3-5-10)17(18)19;/h2-5H,1,6-8,14H2;1H
InChIKeyBGIJRVGPEDCPSH-UHFFFAOYSA-N
MW326.74 g/mol
LogP2.32
Rot. Bonds5

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

1-[5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (PubChem CID 120861869) has the molecular formula C13H15ClN4O4 and a molecular weight of 326.74 g/mol. Its IUPAC name is 1-[5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
PubChem CID120861869
Molecular FormulaC13H15ClN4O4
Molecular Weight326.74 g/mol
Exact Mass326.08
IUPAC Name1-[5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCl.NC1(c2noc(COc3ccc([N+](=O)[O-])cc3)n2)CCC1
InChIInChI=1S/C13H14N4O4.ClH/c14-13(6-1-7-13)12-15-11(21-16-12)8-20-10-4-2-9(3-5-10)17(18)19;/h2-5H,1,6-8,14H2;1H
InChIKeyBGIJRVGPEDCPSH-UHFFFAOYSA-N
XLogP2.32
TPSA117.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.74
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-nitrophenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120854893
1-[5-[(4-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120859393
4-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methoxy]phenol;hydrochloride
CID 120854814
1-[5-[(4-phenylmethoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120854824
1-[5-[(4-tert-butylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120853869
[4-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]-phenylmethanone
CID 120860952
1-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120859325
5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19657979
1-[5-[(4-chloro-3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120851047
1-[5-[(3-methyl-4-propan-2-ylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120859398
1-[5-[(3,5-dichlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120857455
1-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-5-nitropyridin-2-one
CID 120857146

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The IUPAC name of 1-[5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (CID 120861869) is 1-[5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.
What is the SMILES notation for 1-[5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The canonical SMILES for 1-[5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is Cl.NC1(c2noc(COc3ccc([N+](=O)[O-])cc3)n2)CCC1.
What is the InChIKey of 1-[5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The InChIKey is BGIJRVGPEDCPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4.ClH/c14-13(6-1-7-13)12-15-11(21-16-12)8-20-10-4-2-9(3-5-10)17(18)19;/h2-5H,1,6-8,14H2;1H.
What are the key properties of 1-[5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
1-[5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride has a molecular weight of 326.74 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is sourced from PubChem (CID 120861869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).