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

C14H17ClN4O4 — CID 120854893

IUPAC1-[5-[(3-nitrophenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
SMILESCl.NC1(c2noc(COc3cccc([N+](=O)[O-])c3)n2)CCCC1
InChIInChI=1S/C14H16N4O4.ClH/c15-14(6-1-2-7-14)13-16-12(22-17-13)9-21-11-5-3-4-10(8-11)18(19)20;/h3-5,8H,1-2,6-7,9,15H2;1H
InChIKeyNMSFFZRAEYQWJR-UHFFFAOYSA-N
MW340.77 g/mol
LogP2.71
Rot. Bonds5

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

1-[5-[(3-nitrophenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride (PubChem CID 120854893) has the molecular formula C14H17ClN4O4 and a molecular weight of 340.77 g/mol. Its IUPAC name is 1-[5-[(3-nitrophenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-[(3-nitrophenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
PubChem CID120854893
Molecular FormulaC14H17ClN4O4
Molecular Weight340.77 g/mol
Exact Mass340.09
IUPAC Name1-[5-[(3-nitrophenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
SMILESCl.NC1(c2noc(COc3cccc([N+](=O)[O-])c3)n2)CCCC1
InChIInChI=1S/C14H16N4O4.ClH/c15-14(6-1-2-7-14)13-16-12(22-17-13)9-21-11-5-3-4-10(8-11)18(19)20;/h3-5,8H,1-2,6-7,9,15H2;1H
InChIKeyNMSFFZRAEYQWJR-UHFFFAOYSA-N
XLogP2.71
TPSA117.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.77
LogP ≤ 52.71
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-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120861869
1-[5-[(3-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine
CID 62229473
N-[3-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]cyclopropanecarboxamide;hydrochloride
CID 120850489
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-chloro-3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120851047
1-[5-[(3,5-dichlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120857455
1-[5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine
CID 61352509
1-[5-[(2-chloro-4-nitrophenyl)methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120851713
1-[5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120859522
1-[5-[(4-tert-butylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120853869
N-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzenesulfonamide;hydrochloride
CID 120863717

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3-nitrophenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride?
The IUPAC name of 1-[5-[(3-nitrophenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride (CID 120854893) is 1-[5-[(3-nitrophenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride.
What is the SMILES notation for 1-[5-[(3-nitrophenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride?
The canonical SMILES for 1-[5-[(3-nitrophenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride is Cl.NC1(c2noc(COc3cccc([N+](=O)[O-])c3)n2)CCCC1.
What is the InChIKey of 1-[5-[(3-nitrophenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride?
The InChIKey is NMSFFZRAEYQWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4.ClH/c15-14(6-1-2-7-14)13-16-12(22-17-13)9-21-11-5-3-4-10(8-11)18(19)20;/h3-5,8H,1-2,6-7,9,15H2;1H.
What are the key properties of 1-[5-[(3-nitrophenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride?
1-[5-[(3-nitrophenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride has a molecular weight of 340.77 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3-nitrophenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride is sourced from PubChem (CID 120854893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).