3-[4-[2-(dimethylamino)ethoxy]-3-nitrophenyl]-1,2,4-oxadiazol-5-amine

C12H15N5O4 — CID 82358622

IUPAC3-[4-[2-(dimethylamino)ethoxy]-3-nitrophenyl]-1,2,4-oxadiazol-5-amine
SMILESCN(C)CCOc1ccc(-c2noc(N)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15N5O4/c1-16(2)5-6-20-10-4-3-8(7-9(10)17(18)19)11-14-12(13)21-15-11/h3-4,7H,5-6H2,1-2H3,(H2,13,14,15)
InChIKeyOWRSGJALGJLCDD-UHFFFAOYSA-N
MW293.28 g/mol
LogP1.17
Rot. Bonds6

About 3-[4-[2-(dimethylamino)ethoxy]-3-nitrophenyl]-1,2,4-oxadiazol-5-amine

3-[4-[2-(dimethylamino)ethoxy]-3-nitrophenyl]-1,2,4-oxadiazol-5-amine (PubChem CID 82358622) has the molecular formula C12H15N5O4 and a molecular weight of 293.28 g/mol. Its IUPAC name is 3-[4-[2-(dimethylamino)ethoxy]-3-nitrophenyl]-1,2,4-oxadiazol-5-amine.

Molecular Properties

Compound Name3-[4-[2-(dimethylamino)ethoxy]-3-nitrophenyl]-1,2,4-oxadiazol-5-amine
PubChem CID82358622
Molecular FormulaC12H15N5O4
Molecular Weight293.28 g/mol
Exact Mass293.11
IUPAC Name3-[4-[2-(dimethylamino)ethoxy]-3-nitrophenyl]-1,2,4-oxadiazol-5-amine
SMILESCN(C)CCOc1ccc(-c2noc(N)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15N5O4/c1-16(2)5-6-20-10-4-3-8(7-9(10)17(18)19)11-14-12(13)21-15-11/h3-4,7H,5-6H2,1-2H3,(H2,13,14,15)
InChIKeyOWRSGJALGJLCDD-UHFFFAOYSA-N
XLogP1.17
TPSA120.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-ethoxy-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82358631
[3-(4-methoxy-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82358630
N,N-dimethyl-2-[2-nitro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]ethanamine
CID 178075374
3-(4-methoxy-3-nitrophenyl)-5-methyl-1,2,4-oxadiazole
CID 616601
N-[[4-[2-(dimethylamino)ethoxy]-3-nitrophenyl]methyl]-2-methylpropan-2-amine
CID 63056015
N,N-dimethyl-2-[(5-nitro-1H-indazol-6-yl)oxy]ethanamine
CID 118096113
N-[[4-[2-(dimethylamino)ethoxy]-3-nitrophenyl]methyl]-2-methoxyethanamine
CID 63055852
methyl 3-[2-(dimethylamino)ethoxy]-4-nitrobenzoate
CID 113223309
5-(4-chloro-3-nitrophenyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 8895254
N-[2-[2-(dimethylamino)ethoxy]-5-nitrophenyl]acetamide
CID 166477963
N-[[3-[2-(dimethylamino)ethoxy]-4-nitrophenyl]methyl]cyclopropanamine
CID 62115529
4-(2-aminoethoxy)-N,N-dimethyl-3-nitrobenzenesulfonamide
CID 55065259

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(dimethylamino)ethoxy]-3-nitrophenyl]-1,2,4-oxadiazol-5-amine?
The IUPAC name of 3-[4-[2-(dimethylamino)ethoxy]-3-nitrophenyl]-1,2,4-oxadiazol-5-amine (CID 82358622) is 3-[4-[2-(dimethylamino)ethoxy]-3-nitrophenyl]-1,2,4-oxadiazol-5-amine.
What is the SMILES notation for 3-[4-[2-(dimethylamino)ethoxy]-3-nitrophenyl]-1,2,4-oxadiazol-5-amine?
The canonical SMILES for 3-[4-[2-(dimethylamino)ethoxy]-3-nitrophenyl]-1,2,4-oxadiazol-5-amine is CN(C)CCOc1ccc(-c2noc(N)n2)cc1[N+](=O)[O-].
What is the InChIKey of 3-[4-[2-(dimethylamino)ethoxy]-3-nitrophenyl]-1,2,4-oxadiazol-5-amine?
The InChIKey is OWRSGJALGJLCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O4/c1-16(2)5-6-20-10-4-3-8(7-9(10)17(18)19)11-14-12(13)21-15-11/h3-4,7H,5-6H2,1-2H3,(H2,13,14,15).
What are the key properties of 3-[4-[2-(dimethylamino)ethoxy]-3-nitrophenyl]-1,2,4-oxadiazol-5-amine?
3-[4-[2-(dimethylamino)ethoxy]-3-nitrophenyl]-1,2,4-oxadiazol-5-amine has a molecular weight of 293.28 g/mol, XLogP of 1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(dimethylamino)ethoxy]-3-nitrophenyl]-1,2,4-oxadiazol-5-amine is sourced from PubChem (CID 82358622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).