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

C11H12N4O3 — CID 55034720

IUPAC2-[5-(2-methyl-5-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
SMILESCc1ccc([N+](=O)[O-])cc1-c1nnc(CCN)o1
InChIInChI=1S/C11H12N4O3/c1-7-2-3-8(15(16)17)6-9(7)11-14-13-10(18-11)4-5-12/h2-3,6H,4-5,12H2,1H3
InChIKeyUOVPLBPUNRJPTD-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.45
Rot. Bonds4

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

2-[5-(2-methyl-5-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine (PubChem CID 55034720) has the molecular formula C11H12N4O3 and a molecular weight of 248.24 g/mol. Its IUPAC name is 2-[5-(2-methyl-5-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine.

Molecular Properties

Compound Name2-[5-(2-methyl-5-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
PubChem CID55034720
Molecular FormulaC11H12N4O3
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC Name2-[5-(2-methyl-5-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
SMILESCc1ccc([N+](=O)[O-])cc1-c1nnc(CCN)o1
InChIInChI=1S/C11H12N4O3/c1-7-2-3-8(15(16)17)6-9(7)11-14-13-10(18-11)4-5-12/h2-3,6H,4-5,12H2,1H3
InChIKeyUOVPLBPUNRJPTD-UHFFFAOYSA-N
XLogP1.45
TPSA108.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.45
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-(2-methyl-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 62071298
N-[[5-(2-methyl-5-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62137568
3-[5-(2-fluoro-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 55035144
1-[5-(2-methyl-5-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 55035147
2-(2-methyl-4-nitrophenyl)ethanamine
CID 130050826
2-[5-(2-methyl-5-nitrophenyl)tetrazol-1-yl]ethanamine
CID 62100019
3-chloro-5-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazole
CID 112571859
1-[5-(2-methoxy-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylmethanamine
CID 104784672
2-[5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 55044064
[5-(3-methyl-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methanamine
CID 62071105
2-[5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 62163430
5-(2-chloroethyl)-3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazole
CID 62099503

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-methyl-5-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine?
The IUPAC name of 2-[5-(2-methyl-5-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine (CID 55034720) is 2-[5-(2-methyl-5-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine.
What is the SMILES notation for 2-[5-(2-methyl-5-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine?
The canonical SMILES for 2-[5-(2-methyl-5-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine is Cc1ccc([N+](=O)[O-])cc1-c1nnc(CCN)o1.
What is the InChIKey of 2-[5-(2-methyl-5-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine?
The InChIKey is UOVPLBPUNRJPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3/c1-7-2-3-8(15(16)17)6-9(7)11-14-13-10(18-11)4-5-12/h2-3,6H,4-5,12H2,1H3.
What are the key properties of 2-[5-(2-methyl-5-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine?
2-[5-(2-methyl-5-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine has a molecular weight of 248.24 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-methyl-5-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine is sourced from PubChem (CID 55034720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).