1-[5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine

C12H12N4O3 — CID 120859522

IUPAC1-[5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
SMILESNC1(c2noc(-c3cccc([N+](=O)[O-])c3)n2)CCC1
InChIInChI=1S/C12H12N4O3/c13-12(5-2-6-12)11-14-10(19-15-11)8-3-1-4-9(7-8)16(17)18/h1,3-4,7H,2,5-6,13H2
InChIKeySDUDZXZWUNNAGM-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.98
Rot. Bonds3

About 1-[5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine

1-[5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine (PubChem CID 120859522) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is 1-[5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine.

Molecular Properties

Compound Name1-[5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
PubChem CID120859522
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Name1-[5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
SMILESNC1(c2noc(-c3cccc([N+](=O)[O-])c3)n2)CCC1
InChIInChI=1S/C12H12N4O3/c13-12(5-2-6-12)11-14-10(19-15-11)8-3-1-4-9(7-8)16(17)18/h1,3-4,7H,2,5-6,13H2
InChIKeySDUDZXZWUNNAGM-UHFFFAOYSA-N
XLogP1.98
TPSA108.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.98
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 1-[5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine with MolForge

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

Launch Full Analysis

Related Compounds

1-[5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine
CID 61352509
1-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120859325
1-[5-[1-(3-nitrophenyl)triazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120859870
5-(3-nitrophenyl)-1,2,4-oxadiazol-3-amine
CID 63692611
1-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine
CID 61354336
1-[5-(4-methylsulfanyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120862660
1-[5-(3-methylsulfonyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120852472
[5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]methanamine
CID 61324976
1-[5-(3,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120863388
1-[5-[3-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120850426
1-[5-(2-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120861719
1-[5-(3-chloro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120860795

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
The IUPAC name of 1-[5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine (CID 120859522) is 1-[5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine.
What is the SMILES notation for 1-[5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
The canonical SMILES for 1-[5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine is NC1(c2noc(-c3cccc([N+](=O)[O-])c3)n2)CCC1.
What is the InChIKey of 1-[5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
The InChIKey is SDUDZXZWUNNAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c13-12(5-2-6-12)11-14-10(19-15-11)8-3-1-4-9(7-8)16(17)18/h1,3-4,7H,2,5-6,13H2.
What are the key properties of 1-[5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
1-[5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine has a molecular weight of 260.25 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine is sourced from PubChem (CID 120859522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).