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

C11H11ClN4O3 — CID 63659870

IUPAC3-[5-(2-chloro-6-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
SMILESNCCCc1nnc(-c2c(Cl)cccc2[N+](=O)[O-])o1
InChIInChI=1S/C11H11ClN4O3/c12-7-3-1-4-8(16(17)18)10(7)11-15-14-9(19-11)5-2-6-13/h1,3-4H,2,5-6,13H2
InChIKeyNBTHDAPLXYSWLD-UHFFFAOYSA-N
MW282.69 g/mol
LogP2.19
Rot. Bonds5

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

3-[5-(2-chloro-6-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine (PubChem CID 63659870) has the molecular formula C11H11ClN4O3 and a molecular weight of 282.69 g/mol. Its IUPAC name is 3-[5-(2-chloro-6-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine.

Molecular Properties

Compound Name3-[5-(2-chloro-6-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
PubChem CID63659870
Molecular FormulaC11H11ClN4O3
Molecular Weight282.69 g/mol
Exact Mass282.05
IUPAC Name3-[5-(2-chloro-6-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
SMILESNCCCc1nnc(-c2c(Cl)cccc2[N+](=O)[O-])o1
InChIInChI=1S/C11H11ClN4O3/c12-7-3-1-4-8(16(17)18)10(7)11-15-14-9(19-11)5-2-6-13/h1,3-4H,2,5-6,13H2
InChIKeyNBTHDAPLXYSWLD-UHFFFAOYSA-N
XLogP2.19
TPSA108.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.69
LogP ≤ 52.19
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-(2-chloroethyl)-5-(2-chloro-6-nitrophenyl)-1,3,4-oxadiazole
CID 63658550
3-[5-(3-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 81262985
3-[5-(4-methoxy-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 62072142
3-[5-(2,6-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 62139447
3-[5-(2-fluoro-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 55035144
2-(2-chloroethyl)-5-(2-nitrophenyl)-1,3,4-oxadiazole
CID 43513250
N-[[5-(2-methyl-6-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
CID 62137203
2-(2-chloro-6-nitrophenyl)-4-propyl-1,3-oxazole-5-carboxylic acid
CID 114373252
N-[[5-(2-methyl-6-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
CID 62138133
3-(2-nitrophenyl)propan-1-amine
CID 15715793
3-[5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 62277864
[5-(2-chloro-6-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 112594002

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-chloro-6-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine?
The IUPAC name of 3-[5-(2-chloro-6-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine (CID 63659870) is 3-[5-(2-chloro-6-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine.
What is the SMILES notation for 3-[5-(2-chloro-6-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine?
The canonical SMILES for 3-[5-(2-chloro-6-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine is NCCCc1nnc(-c2c(Cl)cccc2[N+](=O)[O-])o1.
What is the InChIKey of 3-[5-(2-chloro-6-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine?
The InChIKey is NBTHDAPLXYSWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O3/c12-7-3-1-4-8(16(17)18)10(7)11-15-14-9(19-11)5-2-6-13/h1,3-4H,2,5-6,13H2.
What are the key properties of 3-[5-(2-chloro-6-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine?
3-[5-(2-chloro-6-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine has a molecular weight of 282.69 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-chloro-6-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine is sourced from PubChem (CID 63659870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).