N-ethyl-2-[5-(2-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine

C13H16N4O3 — CID 62162907

IUPACN-ethyl-2-[5-(2-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
SMILESCCNCCc1nnc(-c2cccc([N+](=O)[O-])c2C)o1
InChIInChI=1S/C13H16N4O3/c1-3-14-8-7-12-15-16-13(20-12)10-5-4-6-11(9(10)2)17(18)19/h4-6,14H,3,7-8H2,1-2H3
InChIKeyVAQDJCDGAWRQKY-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.11
Rot. Bonds6

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

N-ethyl-2-[5-(2-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine (PubChem CID 62162907) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is N-ethyl-2-[5-(2-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine.

Molecular Properties

Compound NameN-ethyl-2-[5-(2-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
PubChem CID62162907
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC NameN-ethyl-2-[5-(2-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
SMILESCCNCCc1nnc(-c2cccc([N+](=O)[O-])c2C)o1
InChIInChI=1S/C13H16N4O3/c1-3-14-8-7-12-15-16-13(20-12)10-5-4-6-11(9(10)2)17(18)19/h4-6,14H,3,7-8H2,1-2H3
InChIKeyVAQDJCDGAWRQKY-UHFFFAOYSA-N
XLogP2.11
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[5-(2-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine?
The IUPAC name of N-ethyl-2-[5-(2-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine (CID 62162907) is N-ethyl-2-[5-(2-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine.
What is the SMILES notation for N-ethyl-2-[5-(2-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine?
The canonical SMILES for N-ethyl-2-[5-(2-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine is CCNCCc1nnc(-c2cccc([N+](=O)[O-])c2C)o1.
What is the InChIKey of N-ethyl-2-[5-(2-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine?
The InChIKey is VAQDJCDGAWRQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-3-14-8-7-12-15-16-13(20-12)10-5-4-6-11(9(10)2)17(18)19/h4-6,14H,3,7-8H2,1-2H3.
What are the key properties of N-ethyl-2-[5-(2-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine?
N-ethyl-2-[5-(2-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine has a molecular weight of 276.30 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[5-(2-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine is sourced from PubChem (CID 62162907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).