2-[5-(4-chloro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanamine

C10H9ClN4O3 — CID 61335484

IUPAC2-[5-(4-chloro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanamine
SMILESNCCc1noc(-c2ccc(Cl)cc2[N+](=O)[O-])n1
InChIInChI=1S/C10H9ClN4O3/c11-6-1-2-7(8(5-6)15(16)17)10-13-9(3-4-12)14-18-10/h1-2,5H,3-4,12H2
InChIKeyHGVOLINPLXYJRZ-UHFFFAOYSA-N
MW268.66 g/mol
LogP1.80
Rot. Bonds4

About 2-[5-(4-chloro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanamine

2-[5-(4-chloro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanamine (PubChem CID 61335484) has the molecular formula C10H9ClN4O3 and a molecular weight of 268.66 g/mol. Its IUPAC name is 2-[5-(4-chloro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanamine.

Molecular Properties

Compound Name2-[5-(4-chloro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanamine
PubChem CID61335484
Molecular FormulaC10H9ClN4O3
Molecular Weight268.66 g/mol
Exact Mass268.04
IUPAC Name2-[5-(4-chloro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanamine
SMILESNCCc1noc(-c2ccc(Cl)cc2[N+](=O)[O-])n1
InChIInChI=1S/C10H9ClN4O3/c11-6-1-2-7(8(5-6)15(16)17)10-13-9(3-4-12)14-18-10/h1-2,5H,3-4,12H2
InChIKeyHGVOLINPLXYJRZ-UHFFFAOYSA-N
XLogP1.80
TPSA108.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.66
LogP ≤ 51.80
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

2-[5-(5-methyl-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 65462851
[5-(2-nitrophenyl)-1,2,4-oxadiazol-3-yl]methanamine
CID 61324782
3-(3-bromophenyl)-5-(4-chloro-2-nitrophenyl)-1,2,4-oxadiazole
CID 8895447
5-(4-chloro-2-nitrophenyl)-3-piperidin-4-yl-1,2,4-oxadiazole
CID 104637662
5-(4-chloro-2-nitrophenyl)-4-iodo-1,2-oxazol-3-amine
CID 79556466
3-(4-chlorophenyl)-5-(2,4-dinitrophenyl)-1,2,4-oxadiazole
CID 8895316
5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazol-2-amine
CID 43148001
2-[5-(2,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 61334501
2-[5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 55044064
2-[5-(2-iodophenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 61334113
ethyl 5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 115960762
5-(4-chloro-3-nitrophenyl)-3-ethyl-1,2,4-oxadiazole
CID 23010472

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chloro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanamine?
The IUPAC name of 2-[5-(4-chloro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanamine (CID 61335484) is 2-[5-(4-chloro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanamine.
What is the SMILES notation for 2-[5-(4-chloro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanamine?
The canonical SMILES for 2-[5-(4-chloro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanamine is NCCc1noc(-c2ccc(Cl)cc2[N+](=O)[O-])n1.
What is the InChIKey of 2-[5-(4-chloro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanamine?
The InChIKey is HGVOLINPLXYJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4O3/c11-6-1-2-7(8(5-6)15(16)17)10-13-9(3-4-12)14-18-10/h1-2,5H,3-4,12H2.
What are the key properties of 2-[5-(4-chloro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanamine?
2-[5-(4-chloro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanamine has a molecular weight of 268.66 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chloro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanamine is sourced from PubChem (CID 61335484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).