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

C11H11ClN4O3 — CID 55044064

IUPAC2-[5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
SMILESCNCCc1nnc(-c2ccc(Cl)cc2[N+](=O)[O-])o1
InChIInChI=1S/C11H11ClN4O3/c1-13-5-4-10-14-15-11(19-10)8-3-2-7(12)6-9(8)16(17)18/h2-3,6,13H,4-5H2,1H3
InChIKeyWIOMWWFBDNZUOH-UHFFFAOYSA-N
MW282.69 g/mol
LogP2.06
Rot. Bonds5

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

2-[5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine (PubChem CID 55044064) has the molecular formula C11H11ClN4O3 and a molecular weight of 282.69 g/mol. Its IUPAC name is 2-[5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
PubChem CID55044064
Molecular FormulaC11H11ClN4O3
Molecular Weight282.69 g/mol
Exact Mass282.05
IUPAC Name2-[5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
SMILESCNCCc1nnc(-c2ccc(Cl)cc2[N+](=O)[O-])o1
InChIInChI=1S/C11H11ClN4O3/c1-13-5-4-10-14-15-11(19-10)8-3-2-7(12)6-9(8)16(17)18/h2-3,6,13H,4-5H2,1H3
InChIKeyWIOMWWFBDNZUOH-UHFFFAOYSA-N
XLogP2.06
TPSA94.09 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 ≤ 52.06
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'}

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Related Compounds

2-[5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 62163430
N-[2-[5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]cyclopropanamine
CID 62163638
3-[5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 62136725
5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazol-2-amine
CID 43148001
2-[5-(5-chloro-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 62163424
3-[5-(4-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 55039360
1-[5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine
CID 62859116
ethyl 5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 115960762
2-[5-(2-chlorofuran-3-yl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 106689618
2-(2-chloroethyl)-5-(2-nitrophenyl)-1,3,4-oxadiazole
CID 43513250
2-[5-(4-chloro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 61335484
2-[5-(2,5-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine
CID 55043736

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine?
The IUPAC name of 2-[5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine (CID 55044064) is 2-[5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine.
What is the SMILES notation for 2-[5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine?
The canonical SMILES for 2-[5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine is CNCCc1nnc(-c2ccc(Cl)cc2[N+](=O)[O-])o1.
What is the InChIKey of 2-[5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine?
The InChIKey is WIOMWWFBDNZUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O3/c1-13-5-4-10-14-15-11(19-10)8-3-2-7(12)6-9(8)16(17)18/h2-3,6,13H,4-5H2,1H3.
What are the key properties of 2-[5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine?
2-[5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine has a molecular weight of 282.69 g/mol, XLogP of 2.06, 5 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)-1,3,4-oxadiazol-2-yl]-N-methylethanamine is sourced from PubChem (CID 55044064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).