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

C11H12N4O4 — CID 104784672

IUPAC1-[5-(2-methoxy-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylmethanamine
SMILESCNCc1nnc(-c2ccc([N+](=O)[O-])cc2OC)o1
InChIInChI=1S/C11H12N4O4/c1-12-6-10-13-14-11(19-10)8-4-3-7(15(16)17)5-9(8)18-2/h3-5,12H,6H2,1-2H3
InChIKeyDCAXWHOEUOMTSI-UHFFFAOYSA-N
MW264.24 g/mol
LogP1.37
Rot. Bonds5

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

1-[5-(2-methoxy-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylmethanamine (PubChem CID 104784672) has the molecular formula C11H12N4O4 and a molecular weight of 264.24 g/mol. Its IUPAC name is 1-[5-(2-methoxy-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-(2-methoxy-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylmethanamine
PubChem CID104784672
Molecular FormulaC11H12N4O4
Molecular Weight264.24 g/mol
Exact Mass264.09
IUPAC Name1-[5-(2-methoxy-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylmethanamine
SMILESCNCc1nnc(-c2ccc([N+](=O)[O-])cc2OC)o1
InChIInChI=1S/C11H12N4O4/c1-12-6-10-13-14-11(19-10)8-4-3-7(15(16)17)5-9(8)18-2/h3-5,12H,6H2,1-2H3
InChIKeyDCAXWHOEUOMTSI-UHFFFAOYSA-N
XLogP1.37
TPSA103.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 51.37
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
N-ethyl-1-[5-(2-methoxy-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 104784686
1-[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylmethanamine
CID 62138105
N-[[5-(2-methyl-5-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62137568
2-[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 113296187
3-(chloromethyl)-5-(2-methoxy-4-nitrophenyl)-1,2,4-oxadiazole
CID 113452634
N-[[5-(2-methoxy-4-nitrophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
CID 104785126
N-[[5-(2-methoxy-4-nitrophenyl)-1,3-oxazol-2-yl]methyl]cyclopropanamine
CID 104785130
2-[5-(2-methyl-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 62071298
1-[5-(4-fluoro-3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylmethanamine
CID 81284962
1-[4-(2-methoxy-5-nitrophenoxy)phenyl]-N-methylmethanamine
CID 61032053
N-[[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
CID 115370024

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-methoxy-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylmethanamine?
The IUPAC name of 1-[5-(2-methoxy-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylmethanamine (CID 104784672) is 1-[5-(2-methoxy-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-(2-methoxy-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[5-(2-methoxy-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylmethanamine is CNCc1nnc(-c2ccc([N+](=O)[O-])cc2OC)o1.
What is the InChIKey of 1-[5-(2-methoxy-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylmethanamine?
The InChIKey is DCAXWHOEUOMTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4/c1-12-6-10-13-14-11(19-10)8-4-3-7(15(16)17)5-9(8)18-2/h3-5,12H,6H2,1-2H3.
What are the key properties of 1-[5-(2-methoxy-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylmethanamine?
1-[5-(2-methoxy-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylmethanamine has a molecular weight of 264.24 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-methoxy-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylmethanamine is sourced from PubChem (CID 104784672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).