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

C13H16N4O4 — CID 80733263

IUPACN-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-nitro-5-propoxyaniline
SMILESCCCOc1cc(NCc2nc(C)no2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N4O4/c1-3-4-20-12-6-10(5-11(7-12)17(18)19)14-8-13-15-9(2)16-21-13/h5-7,14H,3-4,8H2,1-2H3
InChIKeySCSTZNFNHOLHMC-UHFFFAOYSA-N
MW292.30 g/mol
LogP2.69
Rot. Bonds7

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

N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-nitro-5-propoxyaniline (PubChem CID 80733263) has the molecular formula C13H16N4O4 and a molecular weight of 292.30 g/mol. Its IUPAC name is N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-nitro-5-propoxyaniline.

Molecular Properties

Compound NameN-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-nitro-5-propoxyaniline
PubChem CID80733263
Molecular FormulaC13H16N4O4
Molecular Weight292.30 g/mol
Exact Mass292.12
IUPAC NameN-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-nitro-5-propoxyaniline
SMILESCCCOc1cc(NCc2nc(C)no2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N4O4/c1-3-4-20-12-6-10(5-11(7-12)17(18)19)14-8-13-15-9(2)16-21-13/h5-7,14H,3-4,8H2,1-2H3
InChIKeySCSTZNFNHOLHMC-UHFFFAOYSA-N
XLogP2.69
TPSA103.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 52.69
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

3-nitro-5-propoxy-N-(1,3-thiazol-4-ylmethyl)aniline
CID 80724197
N-[(4-methylthiophen-3-yl)methyl]-3-nitro-5-propoxyaniline
CID 80725090
3-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-5-propoxyaniline
CID 106403990
N-(3-methylbutyl)-3-nitro-5-propoxyaniline
CID 80723536
N-(2-methoxyethyl)-3-nitro-5-propoxyaniline
CID 80723800
3-ethoxy-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitroaniline
CID 63672130
2-ethyl-1-N-(3-nitro-5-propoxyphenyl)butane-1,2-diamine
CID 115306192
3-ethoxy-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitroaniline
CID 80732082
N-(2-methyl-3-methylsulfanylpropyl)-3-nitro-5-propoxyaniline
CID 80724710
2-[3-nitro-5-(propylamino)phenoxy]ethanol
CID 80860789
5-(3-nitro-5-propoxyanilino)pentanoic acid
CID 80743023
2-[(3-nitro-5-propoxyanilino)methyl]butanoic acid
CID 80743046

Frequently Asked Questions

What is the IUPAC name of N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-nitro-5-propoxyaniline?
The IUPAC name of N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-nitro-5-propoxyaniline (CID 80733263) is N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-nitro-5-propoxyaniline.
What is the SMILES notation for N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-nitro-5-propoxyaniline?
The canonical SMILES for N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-nitro-5-propoxyaniline is CCCOc1cc(NCc2nc(C)no2)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-nitro-5-propoxyaniline?
The InChIKey is SCSTZNFNHOLHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4/c1-3-4-20-12-6-10(5-11(7-12)17(18)19)14-8-13-15-9(2)16-21-13/h5-7,14H,3-4,8H2,1-2H3.
What are the key properties of N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-nitro-5-propoxyaniline?
N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-nitro-5-propoxyaniline has a molecular weight of 292.30 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-nitro-5-propoxyaniline is sourced from PubChem (CID 80733263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).