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

C12H12N4O3 — CID 3727897

IUPACN-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine
SMILESO=[N+]([O-])c1cccc(-c2nnc(CNC3CC3)o2)c1
InChIInChI=1S/C12H12N4O3/c17-16(18)10-3-1-2-8(6-10)12-15-14-11(19-12)7-13-9-4-5-9/h1-3,6,9,13H,4-5,7H2
InChIKeyPNNYWHHPZNJJHP-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.90
Rot. Bonds5

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

N-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine (PubChem CID 3727897) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is N-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine
PubChem CID3727897
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC NameN-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine
SMILESO=[N+]([O-])c1cccc(-c2nnc(CNC3CC3)o2)c1
InChIInChI=1S/C12H12N4O3/c17-16(18)10-3-1-2-8(6-10)12-15-14-11(19-12)7-13-9-4-5-9/h1-3,6,9,13H,4-5,7H2
InChIKeyPNNYWHHPZNJJHP-UHFFFAOYSA-N
XLogP1.90
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.90
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'}

Analyze N-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine (CID 3727897) is N-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine is O=[N+]([O-])c1cccc(-c2nnc(CNC3CC3)o2)c1.
What is the InChIKey of N-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine?
The InChIKey is PNNYWHHPZNJJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c17-16(18)10-3-1-2-8(6-10)12-15-14-11(19-12)7-13-9-4-5-9/h1-3,6,9,13H,4-5,7H2.
What are the key properties of N-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine?
N-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine has a molecular weight of 260.25 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine is sourced from PubChem (CID 3727897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).