N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentanamine

C14H16N4O3 — CID 60835770

IUPACN-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentanamine
SMILESO=[N+]([O-])c1cccc(-c2noc(CNC3CCCC3)n2)c1
InChIInChI=1S/C14H16N4O3/c19-18(20)12-7-3-4-10(8-12)14-16-13(21-17-14)9-15-11-5-1-2-6-11/h3-4,7-8,11,15H,1-2,5-6,9H2
InChIKeyLVSVQFYUIPUAAQ-UHFFFAOYSA-N
MW288.31 g/mol
LogP2.68
Rot. Bonds5

About N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentanamine

N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentanamine (PubChem CID 60835770) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentanamine.

Molecular Properties

Compound NameN-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentanamine
PubChem CID60835770
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC NameN-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentanamine
SMILESO=[N+]([O-])c1cccc(-c2noc(CNC3CCCC3)n2)c1
InChIInChI=1S/C14H16N4O3/c19-18(20)12-7-3-4-10(8-12)14-16-13(21-17-14)9-15-11-5-1-2-6-11/h3-4,7-8,11,15H,1-2,5-6,9H2
InChIKeyLVSVQFYUIPUAAQ-UHFFFAOYSA-N
XLogP2.68
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.68
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

N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 91635012
N-[[5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]methyl]cyclopropanamine
CID 55065625
N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentanamine
CID 62716647
1-methoxy-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63344715
N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-9H-fluoren-2-amine
CID 60535421
5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 43525389
3-(3-nitrophenyl)-5-[(2R)-oxolan-2-yl]-1,2,4-oxadiazole
CID 99964177
N-[(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)methyl]cyclopropanamine
CID 62716244
2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 63344671
5-[[2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 46407018
N-cyclohexyl-3,3-dimethyl-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]butanamide
CID 83279542
3-[1-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-2-yl]propan-1-ol
CID 110923448

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentanamine?
The IUPAC name of N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentanamine (CID 60835770) is N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentanamine.
What is the SMILES notation for N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentanamine?
The canonical SMILES for N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentanamine is O=[N+]([O-])c1cccc(-c2noc(CNC3CCCC3)n2)c1.
What is the InChIKey of N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentanamine?
The InChIKey is LVSVQFYUIPUAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c19-18(20)12-7-3-4-10(8-12)14-16-13(21-17-14)9-15-11-5-1-2-6-11/h3-4,7-8,11,15H,1-2,5-6,9H2.
What are the key properties of N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentanamine?
N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentanamine has a molecular weight of 288.31 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentanamine is sourced from PubChem (CID 60835770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).