4-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-3-propoxyaniline

C13H16N4O4 — CID 106404528

IUPAC4-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-3-propoxyaniline
SMILESCCCOc1cc(NCCc2ncon2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O4/c1-2-7-20-12-8-10(3-4-11(12)17(18)19)14-6-5-13-15-9-21-16-13/h3-4,8-9,14H,2,5-7H2,1H3
InChIKeyJNUKPWBSTIJOSR-UHFFFAOYSA-N
MW292.30 g/mol
LogP2.42
Rot. Bonds8

About 4-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-3-propoxyaniline

4-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-3-propoxyaniline (PubChem CID 106404528) has the molecular formula C13H16N4O4 and a molecular weight of 292.30 g/mol. Its IUPAC name is 4-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-3-propoxyaniline.

Molecular Properties

Compound Name4-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-3-propoxyaniline
PubChem CID106404528
Molecular FormulaC13H16N4O4
Molecular Weight292.30 g/mol
Exact Mass292.12
IUPAC Name4-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-3-propoxyaniline
SMILESCCCOc1cc(NCCc2ncon2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O4/c1-2-7-20-12-8-10(3-4-11(12)17(18)19)14-6-5-13-15-9-21-16-13/h3-4,8-9,14H,2,5-7H2,1H3
InChIKeyJNUKPWBSTIJOSR-UHFFFAOYSA-N
XLogP2.42
TPSA103.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 52.42
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

4-nitro-N-pentyl-3-propoxyaniline
CID 63669901
3-methoxy-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)aniline
CID 106403400
N-(3-methylsulfonylpropyl)-4-nitro-3-propoxyaniline
CID 63670774
4-nitro-3-propoxy-N-(pyridin-4-ylmethyl)aniline
CID 63671088
3-nitro-2-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-6-N-propylpyridine-2,6-diamine
CID 106412297
1-N-(4-nitro-3-propoxyphenyl)propane-1,2-diamine
CID 63731293
N-(furan-2-ylmethyl)-4-nitro-3-propoxyaniline
CID 63671918
3-[(5-fluoro-2-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 112722525
2-methyl-1-(4-nitro-3-propoxyanilino)butan-2-ol
CID 65109365
N-[[4-nitro-3-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]propan-1-amine
CID 62115342
3-ethoxy-4-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline
CID 63830447
3-ethoxy-4-nitro-N-(2-phenylethyl)aniline
CID 63671420

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-3-propoxyaniline?
The IUPAC name of 4-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-3-propoxyaniline (CID 106404528) is 4-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-3-propoxyaniline.
What is the SMILES notation for 4-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-3-propoxyaniline?
The canonical SMILES for 4-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-3-propoxyaniline is CCCOc1cc(NCCc2ncon2)ccc1[N+](=O)[O-].
What is the InChIKey of 4-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-3-propoxyaniline?
The InChIKey is JNUKPWBSTIJOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4/c1-2-7-20-12-8-10(3-4-11(12)17(18)19)14-6-5-13-15-9-21-16-13/h3-4,8-9,14H,2,5-7H2,1H3.
What are the key properties of 4-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-3-propoxyaniline?
4-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-3-propoxyaniline has a molecular weight of 292.30 g/mol, XLogP of 2.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-3-propoxyaniline is sourced from PubChem (CID 106404528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).