3-ethoxy-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitroaniline

C12H14N4O4 — CID 63672130

IUPAC3-ethoxy-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitroaniline
SMILESCCOc1cc(NCc2nc(C)no2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O4/c1-3-19-11-6-9(4-5-10(11)16(17)18)13-7-12-14-8(2)15-20-12/h4-6,13H,3,7H2,1-2H3
InChIKeyABXILVJAPTUGIW-UHFFFAOYSA-N
MW278.27 g/mol
LogP2.30
Rot. Bonds6

About 3-ethoxy-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitroaniline

3-ethoxy-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitroaniline (PubChem CID 63672130) has the molecular formula C12H14N4O4 and a molecular weight of 278.27 g/mol. Its IUPAC name is 3-ethoxy-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name3-ethoxy-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitroaniline
PubChem CID63672130
Molecular FormulaC12H14N4O4
Molecular Weight278.27 g/mol
Exact Mass278.10
IUPAC Name3-ethoxy-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitroaniline
SMILESCCOc1cc(NCc2nc(C)no2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O4/c1-3-19-11-6-9(4-5-10(11)16(17)18)13-7-12-14-8(2)15-20-12/h4-6,13H,3,7H2,1-2H3
InChIKeyABXILVJAPTUGIW-UHFFFAOYSA-N
XLogP2.30
TPSA103.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 52.30
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

N-[(1,7-dimethylbenzimidazol-2-yl)methyl]-3-ethoxy-4-nitroaniline
CID 133443453
3-ethoxy-N-(3-methylbutyl)-4-nitroaniline
CID 63671590
N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-ethoxy-4-nitroaniline
CID 103858353
3-ethoxy-4-nitro-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]aniline
CID 133331364
(3-ethoxy-4-nitrophenyl)hydrazine
CID 63670732
N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-nitropyridin-2-amine
CID 54903766
N-[(3-bromophenyl)methyl]-3-ethoxy-4-nitroaniline
CID 63671461
N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-nitro-5-propoxyaniline
CID 80733263
3-ethoxy-N-(2-methylsulfanylethyl)-4-nitroaniline
CID 63965225
3-ethoxy-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline
CID 102913757
2-ethoxy-4-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 87029742
4-iodo-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-nitroaniline
CID 66066460

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitroaniline?
The IUPAC name of 3-ethoxy-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitroaniline (CID 63672130) is 3-ethoxy-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitroaniline.
What is the SMILES notation for 3-ethoxy-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitroaniline?
The canonical SMILES for 3-ethoxy-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitroaniline is CCOc1cc(NCc2nc(C)no2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-ethoxy-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitroaniline?
The InChIKey is ABXILVJAPTUGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4/c1-3-19-11-6-9(4-5-10(11)16(17)18)13-7-12-14-8(2)15-20-12/h4-6,13H,3,7H2,1-2H3.
What are the key properties of 3-ethoxy-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitroaniline?
3-ethoxy-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitroaniline has a molecular weight of 278.27 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitroaniline is sourced from PubChem (CID 63672130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).