N-[2-[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]cyclopropanamine

C13H14N4O3 — CID 62164852

IUPACN-[2-[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]cyclopropanamine
SMILESO=[N+]([O-])c1cccc(-c2nnc(CCNC3CC3)o2)c1
InChIInChI=1S/C13H14N4O3/c18-17(19)11-3-1-2-9(8-11)13-16-15-12(20-13)6-7-14-10-4-5-10/h1-3,8,10,14H,4-7H2
InChIKeyRXRBPHSAKXPQMH-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.94
Rot. Bonds6

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

N-[2-[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]cyclopropanamine (PubChem CID 62164852) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is N-[2-[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]cyclopropanamine.

Molecular Properties

Compound NameN-[2-[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]cyclopropanamine
PubChem CID62164852
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC NameN-[2-[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]cyclopropanamine
SMILESO=[N+]([O-])c1cccc(-c2nnc(CCNC3CC3)o2)c1
InChIInChI=1S/C13H14N4O3/c18-17(19)11-3-1-2-9(8-11)13-16-15-12(20-13)6-7-14-10-4-5-10/h1-3,8,10,14H,4-7H2
InChIKeyRXRBPHSAKXPQMH-UHFFFAOYSA-N
XLogP1.94
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.94
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

3-[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 62138573
N-[2-[5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]cyclopropanamine
CID 62163638
N-[3-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]propyl]cyclopropanamine
CID 62139301
2-(3,5-dinitrophenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 21205474
2-(3-nitrophenyl)-5-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 166436144
N-[[5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]methyl]cyclopropanamine
CID 55065625
N-[2-[5-(4-bromo-3-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]cyclopropanamine
CID 55044350
2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid
CID 61327522
2-(3-chlorophenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 2806323
2-(4-methylphenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 785031
4-bromo-N-cyclopropyl-N-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 4798337
2,6-dichloro-4-nitro-N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]aniline
CID 133485097

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]cyclopropanamine?
The IUPAC name of N-[2-[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]cyclopropanamine (CID 62164852) is N-[2-[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]cyclopropanamine.
What is the SMILES notation for N-[2-[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]cyclopropanamine?
The canonical SMILES for N-[2-[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]cyclopropanamine is O=[N+]([O-])c1cccc(-c2nnc(CCNC3CC3)o2)c1.
What is the InChIKey of N-[2-[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]cyclopropanamine?
The InChIKey is RXRBPHSAKXPQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c18-17(19)11-3-1-2-9(8-11)13-16-15-12(20-13)6-7-14-10-4-5-10/h1-3,8,10,14H,4-7H2.
What are the key properties of N-[2-[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]cyclopropanamine?
N-[2-[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]cyclopropanamine has a molecular weight of 274.28 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]cyclopropanamine is sourced from PubChem (CID 62164852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).