[3-(4-methoxy-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine

C10H10N4O4 — CID 82358630

IUPAC[3-(4-methoxy-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESCOc1ccc(-c2noc(CN)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10N4O4/c1-17-8-3-2-6(4-7(8)14(15)16)10-12-9(5-11)18-13-10/h2-4H,5,11H2,1H3
InChIKeyZQSJZSNVBNDSQU-UHFFFAOYSA-N
MW250.21 g/mol
LogP1.11
Rot. Bonds4

About [3-(4-methoxy-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine

[3-(4-methoxy-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine (PubChem CID 82358630) has the molecular formula C10H10N4O4 and a molecular weight of 250.21 g/mol. Its IUPAC name is [3-(4-methoxy-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-(4-methoxy-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine
PubChem CID82358630
Molecular FormulaC10H10N4O4
Molecular Weight250.21 g/mol
Exact Mass250.07
IUPAC Name[3-(4-methoxy-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESCOc1ccc(-c2noc(CN)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10N4O4/c1-17-8-3-2-6(4-7(8)14(15)16)10-12-9(5-11)18-13-10/h2-4H,5,11H2,1H3
InChIKeyZQSJZSNVBNDSQU-UHFFFAOYSA-N
XLogP1.11
TPSA117.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 51.11
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'}

Analyze [3-(4-methoxy-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine 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

[3-(4-ethoxy-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82358631
3-(4-methoxy-3-nitrophenyl)-5-methyl-1,2,4-oxadiazole
CID 616601
5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-methoxyaniline
CID 115112713
[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 107922458
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxy-3-nitrobenzoate
CID 8708201
4-methoxy-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide
CID 8874715
5-(4-chloro-3-nitrophenyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 8895254
3-[4-[2-(dimethylamino)ethoxy]-3-nitrophenyl]-1,2,4-oxadiazol-5-amine
CID 82358622
4-bromo-5-(4-methoxy-3-nitrophenyl)-1,2-oxazol-3-amine
CID 79555784
4-methoxy-N-methyl-3-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 7677342
2-[3-(3-ethyl-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 96662993
3-[5-(4-methoxy-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 62072142

Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxy-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine?
The IUPAC name of [3-(4-methoxy-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine (CID 82358630) is [3-(4-methoxy-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine.
What is the SMILES notation for [3-(4-methoxy-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine?
The canonical SMILES for [3-(4-methoxy-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine is COc1ccc(-c2noc(CN)n2)cc1[N+](=O)[O-].
What is the InChIKey of [3-(4-methoxy-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine?
The InChIKey is ZQSJZSNVBNDSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O4/c1-17-8-3-2-6(4-7(8)14(15)16)10-12-9(5-11)18-13-10/h2-4H,5,11H2,1H3.
What are the key properties of [3-(4-methoxy-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine?
[3-(4-methoxy-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine has a molecular weight of 250.21 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxy-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine is sourced from PubChem (CID 82358630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).