3-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-5-propoxyaniline

C13H16N4O4 — CID 106403990

IUPAC3-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-5-propoxyaniline
SMILESCCCOc1cc(NCCc2ncno2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N4O4/c1-2-5-20-12-7-10(6-11(8-12)17(18)19)14-4-3-13-15-9-16-21-13/h6-9,14H,2-5H2,1H3
InChIKeyQZPGPUAITWBUIQ-UHFFFAOYSA-N
MW292.30 g/mol
LogP2.42
Rot. Bonds8

About 3-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-5-propoxyaniline

3-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-5-propoxyaniline (PubChem CID 106403990) has the molecular formula C13H16N4O4 and a molecular weight of 292.30 g/mol. Its IUPAC name is 3-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-5-propoxyaniline.

Molecular Properties

Compound Name3-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-5-propoxyaniline
PubChem CID106403990
Molecular FormulaC13H16N4O4
Molecular Weight292.30 g/mol
Exact Mass292.12
IUPAC Name3-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-5-propoxyaniline
SMILESCCCOc1cc(NCCc2ncno2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N4O4/c1-2-5-20-12-7-10(6-11(8-12)17(18)19)14-4-3-13-15-9-16-21-13/h6-9,14H,2-5H2,1H3
InChIKeyQZPGPUAITWBUIQ-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

N-[2-(furan-2-yl)ethyl]-3-nitro-5-propoxyaniline
CID 80732757
N-(2-methoxyethyl)-3-nitro-5-propoxyaniline
CID 80723800
N-(3-methylbutyl)-3-nitro-5-propoxyaniline
CID 80723536
N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-nitro-5-propoxyaniline
CID 80733263
2-[3-nitro-5-(propylamino)phenoxy]ethanol
CID 80860789
5-(3-nitro-5-propoxyanilino)pentanoic acid
CID 80743023
2-methyl-4-(3-nitro-5-propoxyanilino)butanoic acid
CID 80743193
3-[2-(3-nitro-5-propoxyanilino)ethylsulfanyl]propan-1-ol
CID 106307220
3-nitro-N-propyl-5-(4,4,4-trifluorobutoxy)aniline
CID 82782905
3-but-3-enoxy-5-nitro-N-propylaniline
CID 80860870
2-ethyl-1-N-(3-nitro-5-propoxyphenyl)butane-1,2-diamine
CID 115306192
3-[3-(dimethylamino)propoxy]-5-nitro-N-propylaniline
CID 80871824

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-5-propoxyaniline?
The IUPAC name of 3-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-5-propoxyaniline (CID 106403990) is 3-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-5-propoxyaniline.
What is the SMILES notation for 3-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-5-propoxyaniline?
The canonical SMILES for 3-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-5-propoxyaniline is CCCOc1cc(NCCc2ncno2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-5-propoxyaniline?
The InChIKey is QZPGPUAITWBUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4/c1-2-5-20-12-7-10(6-11(8-12)17(18)19)14-4-3-13-15-9-16-21-13/h6-9,14H,2-5H2,1H3.
What are the key properties of 3-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-5-propoxyaniline?
3-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-5-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 3-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-5-propoxyaniline is sourced from PubChem (CID 106403990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).