[3-(4-ethoxy-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine

C11H12N4O4 — CID 82358631

IUPAC[3-(4-ethoxy-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESCCOc1ccc(-c2noc(CN)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O4/c1-2-18-9-4-3-7(5-8(9)15(16)17)11-13-10(6-12)19-14-11/h3-5H,2,6,12H2,1H3
InChIKeyGMQZRRRRJKPYBQ-UHFFFAOYSA-N
MW264.24 g/mol
LogP1.50
Rot. Bonds5

About [3-(4-ethoxy-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine

[3-(4-ethoxy-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine (PubChem CID 82358631) has the molecular formula C11H12N4O4 and a molecular weight of 264.24 g/mol. Its IUPAC name is [3-(4-ethoxy-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-(4-ethoxy-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine
PubChem CID82358631
Molecular FormulaC11H12N4O4
Molecular Weight264.24 g/mol
Exact Mass264.09
IUPAC Name[3-(4-ethoxy-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESCCOc1ccc(-c2noc(CN)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O4/c1-2-18-9-4-3-7(5-8(9)15(16)17)11-13-10(6-12)19-14-11/h3-5H,2,6,12H2,1H3
InChIKeyGMQZRRRRJKPYBQ-UHFFFAOYSA-N
XLogP1.50
TPSA117.31 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 ≤ 51.50
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

[3-(4-methoxy-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82358630
3-[4-[2-(dimethylamino)ethoxy]-3-nitrophenyl]-1,2,4-oxadiazol-5-amine
CID 82358622
3-(4-methoxy-3-nitrophenyl)-5-methyl-1,2,4-oxadiazole
CID 616601
[3-(4-ethoxy-3-nitrophenyl)-1-methylpyrazol-5-yl]methanamine
CID 84761551
5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-methoxyaniline
CID 115112713
2-[5-(4-ethoxy-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 82360125
[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-3-nitrophenyl]methanamine
CID 61497027
3-(3-methylphenyl)-5-[(2-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 19657964
4-ethoxy-3-nitroaniline;hydrochloride
CID 171316041
[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 107922458
[3-(1-ethyl-4-nitroindol-2-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 157047758
1-[4-(4-ethoxy-3-nitrophenyl)-1,3-thiazol-2-yl]ethanamine
CID 4558716

Frequently Asked Questions

What is the IUPAC name of [3-(4-ethoxy-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine?
The IUPAC name of [3-(4-ethoxy-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine (CID 82358631) is [3-(4-ethoxy-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine.
What is the SMILES notation for [3-(4-ethoxy-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine?
The canonical SMILES for [3-(4-ethoxy-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine is CCOc1ccc(-c2noc(CN)n2)cc1[N+](=O)[O-].
What is the InChIKey of [3-(4-ethoxy-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine?
The InChIKey is GMQZRRRRJKPYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4/c1-2-18-9-4-3-7(5-8(9)15(16)17)11-13-10(6-12)19-14-11/h3-5H,2,6,12H2,1H3.
What are the key properties of [3-(4-ethoxy-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine?
[3-(4-ethoxy-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine has a molecular weight of 264.24 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-ethoxy-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine is sourced from PubChem (CID 82358631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).