N-[(2-nitrophenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine

C11H12N4O3 — CID 114183485

IUPACN-[(2-nitrophenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
SMILESO=[N+]([O-])c1ccccc1CNCCc1ncon1
InChIInChI=1S/C11H12N4O3/c16-15(17)10-4-2-1-3-9(10)7-12-6-5-11-13-8-18-14-11/h1-4,8,12H,5-7H2
InChIKeyUAQCGXALXBNEGO-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.31
Rot. Bonds6

About N-[(2-nitrophenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine

N-[(2-nitrophenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine (PubChem CID 114183485) has the molecular formula C11H12N4O3 and a molecular weight of 248.24 g/mol. Its IUPAC name is N-[(2-nitrophenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(2-nitrophenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
PubChem CID114183485
Molecular FormulaC11H12N4O3
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC NameN-[(2-nitrophenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
SMILESO=[N+]([O-])c1ccccc1CNCCc1ncon1
InChIInChI=1S/C11H12N4O3/c16-15(17)10-4-2-1-3-9(10)7-12-6-5-11-13-8-18-14-11/h1-4,8,12H,5-7H2
InChIKeyUAQCGXALXBNEGO-UHFFFAOYSA-N
XLogP1.31
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-nitrophenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 106395819
2-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]benzoic acid
CID 106402027
N-[(2-nitrophenyl)methyl]-2-phenylethanamine
CID 2063752
2-[[2-(2-nitrophenyl)ethylamino]methyl]phenol
CID 115656030
2-(1,2,4-oxadiazol-3-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 106395789
N-[(2-methylphenyl)methyl]-2-(2-nitrophenyl)ethanamine
CID 63063478
2-(2-nitrophenyl)-N-(pyridin-2-ylmethyl)ethanamine
CID 63063473
N'-[(2-nitrophenyl)methyl]ethane-1,2-diamine;trihydrochloride
CID 175115663
N-(1-benzofuran-3-ylmethyl)-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 114183475
N-[(2-nitrophenyl)methyl]but-3-yn-1-amine
CID 63656664
N'-[(2-nitrophenyl)methyl]propane-1,3-diamine
CID 60887414
N-[(2,5-difluorophenyl)methyl]-2-(2-nitrophenyl)ethanamine
CID 63793575

Frequently Asked Questions

What is the IUPAC name of N-[(2-nitrophenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine?
The IUPAC name of N-[(2-nitrophenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine (CID 114183485) is N-[(2-nitrophenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine.
What is the SMILES notation for N-[(2-nitrophenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine?
The canonical SMILES for N-[(2-nitrophenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine is O=[N+]([O-])c1ccccc1CNCCc1ncon1.
What is the InChIKey of N-[(2-nitrophenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine?
The InChIKey is UAQCGXALXBNEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3/c16-15(17)10-4-2-1-3-9(10)7-12-6-5-11-13-8-18-14-11/h1-4,8,12H,5-7H2.
What are the key properties of N-[(2-nitrophenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine?
N-[(2-nitrophenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine has a molecular weight of 248.24 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-nitrophenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine is sourced from PubChem (CID 114183485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).