1-[5-(2-chloro-6-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine

C11H11ClN4O3 — CID 63659524

IUPAC1-[5-(2-chloro-6-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
SMILESCCC(N)c1noc(-c2c(Cl)cccc2[N+](=O)[O-])n1
InChIInChI=1S/C11H11ClN4O3/c1-2-7(13)10-14-11(19-15-10)9-6(12)4-3-5-8(9)16(17)18/h3-5,7H,2,13H2,1H3
InChIKeyIBPPRKHTLCYFME-UHFFFAOYSA-N
MW282.69 g/mol
LogP2.71
Rot. Bonds4

About 1-[5-(2-chloro-6-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine

1-[5-(2-chloro-6-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine (PubChem CID 63659524) has the molecular formula C11H11ClN4O3 and a molecular weight of 282.69 g/mol. Its IUPAC name is 1-[5-(2-chloro-6-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine.

Molecular Properties

Compound Name1-[5-(2-chloro-6-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
PubChem CID63659524
Molecular FormulaC11H11ClN4O3
Molecular Weight282.69 g/mol
Exact Mass282.05
IUPAC Name1-[5-(2-chloro-6-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
SMILESCCC(N)c1noc(-c2c(Cl)cccc2[N+](=O)[O-])n1
InChIInChI=1S/C11H11ClN4O3/c1-2-7(13)10-14-11(19-15-10)9-6(12)4-3-5-8(9)16(17)18/h3-5,7H,2,13H2,1H3
InChIKeyIBPPRKHTLCYFME-UHFFFAOYSA-N
XLogP2.71
TPSA108.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.69
LogP ≤ 52.71
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-(2-chloro-6-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-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-chloro-2-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 107099594
2-amino-2-[5-(2-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanol
CID 104633363
3-(1-chloropropyl)-5-(2,6-dichlorophenyl)-1,2,4-oxadiazole
CID 103095565
1-[5-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634394
1-(5-phenyl-1,2,4-oxadiazol-3-yl)propan-1-amine
CID 14024498
2-amino-2-[5-(2-methoxy-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanol
CID 104633484
1-(2-chloro-6-nitrophenyl)butan-2-amine
CID 65020045
1-[5-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 61323780
4-chloro-5-(2-chloro-6-nitrophenyl)-1,2-oxazol-3-amine
CID 79557797
3-[5-(2-methyl-6-nitrophenyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine
CID 61324872
2-(2-chloro-6-nitrophenyl)-4-propyl-1,3-oxazole-5-carboxylic acid
CID 114373252
1-[5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 107983725

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-chloro-6-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
The IUPAC name of 1-[5-(2-chloro-6-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine (CID 63659524) is 1-[5-(2-chloro-6-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine.
What is the SMILES notation for 1-[5-(2-chloro-6-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
The canonical SMILES for 1-[5-(2-chloro-6-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine is CCC(N)c1noc(-c2c(Cl)cccc2[N+](=O)[O-])n1.
What is the InChIKey of 1-[5-(2-chloro-6-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
The InChIKey is IBPPRKHTLCYFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O3/c1-2-7(13)10-14-11(19-15-10)9-6(12)4-3-5-8(9)16(17)18/h3-5,7H,2,13H2,1H3.
What are the key properties of 1-[5-(2-chloro-6-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
1-[5-(2-chloro-6-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine has a molecular weight of 282.69 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-chloro-6-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine is sourced from PubChem (CID 63659524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).