5-(4-amino-3-nitrophenyl)-N,N-diethyl-1,2,4-oxadiazol-3-amine

C12H15N5O3 — CID 116806147

IUPAC5-(4-amino-3-nitrophenyl)-N,N-diethyl-1,2,4-oxadiazol-3-amine
SMILESCCN(CC)c1noc(-c2ccc(N)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C12H15N5O3/c1-3-16(4-2)12-14-11(20-15-12)8-5-6-9(13)10(7-8)17(18)19/h5-7H,3-4,13H2,1-2H3
InChIKeyZLSOWJKIZBNHQV-UHFFFAOYSA-N
MW277.28 g/mol
LogP2.07
Rot. Bonds5

About 5-(4-amino-3-nitrophenyl)-N,N-diethyl-1,2,4-oxadiazol-3-amine

5-(4-amino-3-nitrophenyl)-N,N-diethyl-1,2,4-oxadiazol-3-amine (PubChem CID 116806147) has the molecular formula C12H15N5O3 and a molecular weight of 277.28 g/mol. Its IUPAC name is 5-(4-amino-3-nitrophenyl)-N,N-diethyl-1,2,4-oxadiazol-3-amine.

Molecular Properties

Compound Name5-(4-amino-3-nitrophenyl)-N,N-diethyl-1,2,4-oxadiazol-3-amine
PubChem CID116806147
Molecular FormulaC12H15N5O3
Molecular Weight277.28 g/mol
Exact Mass277.12
IUPAC Name5-(4-amino-3-nitrophenyl)-N,N-diethyl-1,2,4-oxadiazol-3-amine
SMILESCCN(CC)c1noc(-c2ccc(N)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C12H15N5O3/c1-3-16(4-2)12-14-11(20-15-12)8-5-6-9(13)10(7-8)17(18)19/h5-7H,3-4,13H2,1-2H3
InChIKeyZLSOWJKIZBNHQV-UHFFFAOYSA-N
XLogP2.07
TPSA111.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline
CID 54924496
4-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline
CID 64540039
5-(4-amino-3-nitrophenyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 112632051
4-(4-amino-3-nitrophenyl)-2-nitroaniline
CID 3106720
5-(4-chloro-3-nitrophenyl)-3-ethyl-1,2,4-oxadiazole
CID 23010472
4-(3-ethyl-1,2,4-oxadiazol-5-yl)-N,N-dimethyl-2-nitroaniline
CID 46265020
4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline;hydrochloride
CID 120961396
5-amino-2-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]phenol
CID 136994349
4-(1-methylpyrazol-3-yl)-2-nitroaniline
CID 129245750
5-[3-amino-5-(trifluoromethyl)phenyl]-N,N-diethyl-1,2,4-oxadiazol-3-amine
CID 116806385
4-(5-methyl-1H-1,2,4-triazol-3-yl)-2-nitroaniline
CID 61278118
4-(6-bromo-1,3-benzothiazol-2-yl)-2-nitroaniline
CID 79520494

Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-3-nitrophenyl)-N,N-diethyl-1,2,4-oxadiazol-3-amine?
The IUPAC name of 5-(4-amino-3-nitrophenyl)-N,N-diethyl-1,2,4-oxadiazol-3-amine (CID 116806147) is 5-(4-amino-3-nitrophenyl)-N,N-diethyl-1,2,4-oxadiazol-3-amine.
What is the SMILES notation for 5-(4-amino-3-nitrophenyl)-N,N-diethyl-1,2,4-oxadiazol-3-amine?
The canonical SMILES for 5-(4-amino-3-nitrophenyl)-N,N-diethyl-1,2,4-oxadiazol-3-amine is CCN(CC)c1noc(-c2ccc(N)c([N+](=O)[O-])c2)n1.
What is the InChIKey of 5-(4-amino-3-nitrophenyl)-N,N-diethyl-1,2,4-oxadiazol-3-amine?
The InChIKey is ZLSOWJKIZBNHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3/c1-3-16(4-2)12-14-11(20-15-12)8-5-6-9(13)10(7-8)17(18)19/h5-7H,3-4,13H2,1-2H3.
What are the key properties of 5-(4-amino-3-nitrophenyl)-N,N-diethyl-1,2,4-oxadiazol-3-amine?
5-(4-amino-3-nitrophenyl)-N,N-diethyl-1,2,4-oxadiazol-3-amine has a molecular weight of 277.28 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-amino-3-nitrophenyl)-N,N-diethyl-1,2,4-oxadiazol-3-amine is sourced from PubChem (CID 116806147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).