1-(2-nitrophenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)ethanamine

C11H12N4O3 — CID 106393683

IUPAC1-(2-nitrophenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)ethanamine
SMILESCC(NCc1ncon1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O3/c1-8(12-6-11-13-7-18-14-11)9-4-2-3-5-10(9)15(16)17/h2-5,7-8,12H,6H2,1H3
InChIKeyPUOXGAOIHSEKKS-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.83
Rot. Bonds5

About 1-(2-nitrophenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)ethanamine

1-(2-nitrophenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)ethanamine (PubChem CID 106393683) has the molecular formula C11H12N4O3 and a molecular weight of 248.24 g/mol. Its IUPAC name is 1-(2-nitrophenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-(2-nitrophenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)ethanamine
PubChem CID106393683
Molecular FormulaC11H12N4O3
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC Name1-(2-nitrophenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)ethanamine
SMILESCC(NCc1ncon1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O3/c1-8(12-6-11-13-7-18-14-11)9-4-2-3-5-10(9)15(16)17/h2-5,7-8,12H,6H2,1H3
InChIKeyPUOXGAOIHSEKKS-UHFFFAOYSA-N
XLogP1.83
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(2-nitrophenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-ethoxyphenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)ethanamine
CID 106392807
N-[(2-ethylphenyl)methyl]-1-(2-nitrophenyl)ethanamine
CID 64681766
N-[(5-methylfuran-2-yl)methyl]-1-(2-nitrophenyl)ethanamine
CID 55081882
N-[(2-methylpyrimidin-4-yl)methyl]-1-(2-nitrophenyl)ethanamine
CID 61016268
N-[1-(2-nitrophenyl)ethyl]propan-2-amine
CID 43147503
(2S)-1-[1-(2-nitrophenyl)ethylamino]propan-2-ol
CID 103906316
N-[(2-nitrophenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 114183485
2-methyl-3-[1-(2-nitrophenyl)ethylamino]propan-1-ol
CID 65031967
N-methyl-2-[1-(2-nitrophenyl)ethylamino]ethanesulfonamide
CID 102676019
2-[1-[2-(1,2,4-oxadiazol-3-yl)ethylamino]ethyl]phenol
CID 114183507
N',N'-diethyl-N-[1-(2-nitrophenyl)ethyl]propane-1,3-diamine
CID 43147574
4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)-1,3-benzoxazol-2-amine
CID 106403200

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitrophenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)ethanamine?
The IUPAC name of 1-(2-nitrophenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)ethanamine (CID 106393683) is 1-(2-nitrophenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)ethanamine.
What is the SMILES notation for 1-(2-nitrophenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)ethanamine?
The canonical SMILES for 1-(2-nitrophenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)ethanamine is CC(NCc1ncon1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-(2-nitrophenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)ethanamine?
The InChIKey is PUOXGAOIHSEKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3/c1-8(12-6-11-13-7-18-14-11)9-4-2-3-5-10(9)15(16)17/h2-5,7-8,12H,6H2,1H3.
What are the key properties of 1-(2-nitrophenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)ethanamine?
1-(2-nitrophenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)ethanamine has a molecular weight of 248.24 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrophenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)ethanamine is sourced from PubChem (CID 106393683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).