4-(3-ethyl-1,2,4-oxadiazol-5-yl)-N,N-dimethyl-2-nitroaniline

C12H14N4O3 — CID 46265020

IUPAC4-(3-ethyl-1,2,4-oxadiazol-5-yl)-N,N-dimethyl-2-nitroaniline
SMILESCCc1noc(-c2ccc(N(C)C)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C12H14N4O3/c1-4-11-13-12(19-14-11)8-5-6-9(15(2)3)10(7-8)16(17)18/h5-7H,4H2,1-3H3
InChIKeyAPRRCTJSSOXBMG-UHFFFAOYSA-N
MW262.27 g/mol
LogP2.27
Rot. Bonds4

About 4-(3-ethyl-1,2,4-oxadiazol-5-yl)-N,N-dimethyl-2-nitroaniline

4-(3-ethyl-1,2,4-oxadiazol-5-yl)-N,N-dimethyl-2-nitroaniline (PubChem CID 46265020) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 4-(3-ethyl-1,2,4-oxadiazol-5-yl)-N,N-dimethyl-2-nitroaniline.

Molecular Properties

Compound Name4-(3-ethyl-1,2,4-oxadiazol-5-yl)-N,N-dimethyl-2-nitroaniline
PubChem CID46265020
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name4-(3-ethyl-1,2,4-oxadiazol-5-yl)-N,N-dimethyl-2-nitroaniline
SMILESCCc1noc(-c2ccc(N(C)C)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C12H14N4O3/c1-4-11-13-12(19-14-11)8-5-6-9(15(2)3)10(7-8)16(17)18/h5-7H,4H2,1-3H3
InChIKeyAPRRCTJSSOXBMG-UHFFFAOYSA-N
XLogP2.27
TPSA85.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 52.27
H-Bond Donors ≤ 50
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

5-(4-chloro-3-nitrophenyl)-3-ethyl-1,2,4-oxadiazole
CID 23010472
N,N-dimethyl-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline
CID 46264878
4-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-nitro-N-(2-phenylethyl)aniline
CID 46265022
4-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline
CID 54924496
5-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-3-propyl-1,2,4-oxadiazole
CID 46265033
5-[3-nitro-4-(4-phenylpiperazin-1-yl)phenyl]-3-propyl-1,2,4-oxadiazole
CID 46265048
5-(4-amino-3-nitrophenyl)-N,N-diethyl-1,2,4-oxadiazol-3-amine
CID 116806147
4-(3-ethyl-1,2,4-oxadiazol-5-yl)benzene-1,2-diol
CID 136904389
N,N-dimethyl-2-nitro-4-(1H-pyrazol-5-yl)aniline
CID 124908589
1-[5-(4-imidazol-1-yl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120867542
N-ethyl-N-[(4-methoxyphenyl)methyl]-2-nitro-4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)aniline
CID 46264983
3-ethyl-5-phenyl-1,2,4-oxadiazole
CID 20678688

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethyl-1,2,4-oxadiazol-5-yl)-N,N-dimethyl-2-nitroaniline?
The IUPAC name of 4-(3-ethyl-1,2,4-oxadiazol-5-yl)-N,N-dimethyl-2-nitroaniline (CID 46265020) is 4-(3-ethyl-1,2,4-oxadiazol-5-yl)-N,N-dimethyl-2-nitroaniline.
What is the SMILES notation for 4-(3-ethyl-1,2,4-oxadiazol-5-yl)-N,N-dimethyl-2-nitroaniline?
The canonical SMILES for 4-(3-ethyl-1,2,4-oxadiazol-5-yl)-N,N-dimethyl-2-nitroaniline is CCc1noc(-c2ccc(N(C)C)c([N+](=O)[O-])c2)n1.
What is the InChIKey of 4-(3-ethyl-1,2,4-oxadiazol-5-yl)-N,N-dimethyl-2-nitroaniline?
The InChIKey is APRRCTJSSOXBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-4-11-13-12(19-14-11)8-5-6-9(15(2)3)10(7-8)16(17)18/h5-7H,4H2,1-3H3.
What are the key properties of 4-(3-ethyl-1,2,4-oxadiazol-5-yl)-N,N-dimethyl-2-nitroaniline?
4-(3-ethyl-1,2,4-oxadiazol-5-yl)-N,N-dimethyl-2-nitroaniline has a molecular weight of 262.27 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethyl-1,2,4-oxadiazol-5-yl)-N,N-dimethyl-2-nitroaniline is sourced from PubChem (CID 46265020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).