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

C12H14N4O4 — CID 104784683

IUPAC1-[5-(3-methoxy-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
SMILESCNC(C)c1nnc(-c2ccc([N+](=O)[O-])c(OC)c2)o1
InChIInChI=1S/C12H14N4O4/c1-7(13-2)11-14-15-12(20-11)8-4-5-9(16(17)18)10(6-8)19-3/h4-7,13H,1-3H3
InChIKeyIRNYNKJEKVDRQK-UHFFFAOYSA-N
MW278.27 g/mol
LogP1.93
Rot. Bonds5

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

1-[5-(3-methoxy-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine (PubChem CID 104784683) has the molecular formula C12H14N4O4 and a molecular weight of 278.27 g/mol. Its IUPAC name is 1-[5-(3-methoxy-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine.

Molecular Properties

Compound Name1-[5-(3-methoxy-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
PubChem CID104784683
Molecular FormulaC12H14N4O4
Molecular Weight278.27 g/mol
Exact Mass278.10
IUPAC Name1-[5-(3-methoxy-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
SMILESCNC(C)c1nnc(-c2ccc([N+](=O)[O-])c(OC)c2)o1
InChIInChI=1S/C12H14N4O4/c1-7(13-2)11-14-15-12(20-11)8-4-5-9(16(17)18)10(6-8)19-3/h4-7,13H,1-3H3
InChIKeyIRNYNKJEKVDRQK-UHFFFAOYSA-N
XLogP1.93
TPSA103.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

1-[5-(2-methoxy-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 104784684
1-[5-(4-methoxy-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 55035005
2-methyl-5-(4-nitro-3-propan-2-yloxyphenyl)-1,3,4-oxadiazole
CID 164530007
2-(4-methoxy-3-nitrophenyl)-5-phenyl-1,3,4-oxadiazole
CID 17359287
1-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 62857445
2-(4-fluorophenyl)-5-[(1R)-1-(2-nitrophenoxy)ethyl]-1,3,4-oxadiazole
CID 9415745
2-[(1S)-1-(5-fluoro-2-nitrophenoxy)ethyl]-5-phenyl-1,3,4-oxadiazole
CID 7533782
1-[5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 62071475
1-[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 115370032
N-methyl-1-[5-(5-nitrothiophen-2-yl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 114033455
N-[1-[5-(4-fluoro-3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine
CID 81284443
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2,5-dimethoxybenzoate
CID 7716215

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-methoxy-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine?
The IUPAC name of 1-[5-(3-methoxy-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine (CID 104784683) is 1-[5-(3-methoxy-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine.
What is the SMILES notation for 1-[5-(3-methoxy-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine?
The canonical SMILES for 1-[5-(3-methoxy-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine is CNC(C)c1nnc(-c2ccc([N+](=O)[O-])c(OC)c2)o1.
What is the InChIKey of 1-[5-(3-methoxy-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine?
The InChIKey is IRNYNKJEKVDRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4/c1-7(13-2)11-14-15-12(20-11)8-4-5-9(16(17)18)10(6-8)19-3/h4-7,13H,1-3H3.
What are the key properties of 1-[5-(3-methoxy-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine?
1-[5-(3-methoxy-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine has a molecular weight of 278.27 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-methoxy-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine is sourced from PubChem (CID 104784683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).