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

C12H12Cl2N4O3 — CID 120860795

IUPAC1-[5-(3-chloro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCl.NC1(c2noc(-c3cccc(Cl)c3[N+](=O)[O-])n2)CCC1
InChIInChI=1S/C12H11ClN4O3.ClH/c13-8-4-1-3-7(9(8)17(18)19)10-15-11(16-20-10)12(14)5-2-6-12;/h1,3-4H,2,5-6,14H2;1H
InChIKeyGNGWHXJQMDHYQN-UHFFFAOYSA-N
MW331.16 g/mol
LogP3.06
Rot. Bonds3

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

1-[5-(3-chloro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (PubChem CID 120860795) has the molecular formula C12H12Cl2N4O3 and a molecular weight of 331.16 g/mol. Its IUPAC name is 1-[5-(3-chloro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-(3-chloro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
PubChem CID120860795
Molecular FormulaC12H12Cl2N4O3
Molecular Weight331.16 g/mol
Exact Mass330.03
IUPAC Name1-[5-(3-chloro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCl.NC1(c2noc(-c3cccc(Cl)c3[N+](=O)[O-])n2)CCC1
InChIInChI=1S/C12H11ClN4O3.ClH/c13-8-4-1-3-7(9(8)17(18)19)10-15-11(16-20-10)12(14)5-2-6-12;/h1,3-4H,2,5-6,14H2;1H
InChIKeyGNGWHXJQMDHYQN-UHFFFAOYSA-N
XLogP3.06
TPSA108.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.16
LogP ≤ 53.06
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-chloro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride 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-(2-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120861719
1-[5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120859522
1-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120859325
1-[5-(2-chloro-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine
CID 81462151
1-[5-(5-methyl-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 65462850
1-[5-(4-bromo-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120864731
1-[5-[2-[(2-chlorophenyl)methoxy]phenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120858577
1-[5-(2-chloro-5-iodophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120860016
1-[5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine
CID 61352509
1-[5-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-3-yl]-4-methylcyclohexan-1-amine
CID 107099601
1-[5-(5-nitrothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120859392
1-[5-[5-(2-chlorophenyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120852015

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-chloro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The IUPAC name of 1-[5-(3-chloro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (CID 120860795) is 1-[5-(3-chloro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.
What is the SMILES notation for 1-[5-(3-chloro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The canonical SMILES for 1-[5-(3-chloro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is Cl.NC1(c2noc(-c3cccc(Cl)c3[N+](=O)[O-])n2)CCC1.
What is the InChIKey of 1-[5-(3-chloro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The InChIKey is GNGWHXJQMDHYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O3.ClH/c13-8-4-1-3-7(9(8)17(18)19)10-15-11(16-20-10)12(14)5-2-6-12;/h1,3-4H,2,5-6,14H2;1H.
What are the key properties of 1-[5-(3-chloro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
1-[5-(3-chloro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride has a molecular weight of 331.16 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-chloro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is sourced from PubChem (CID 120860795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).