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

C12H14N4O4 — CID 61497027

IUPAC[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-3-nitrophenyl]methanamine
SMILESCCc1nc(COc2ccc(CN)cc2[N+](=O)[O-])no1
InChIInChI=1S/C12H14N4O4/c1-2-12-14-11(15-20-12)7-19-10-4-3-8(6-13)5-9(10)16(17)18/h3-5H,2,6-7,13H2,1H3
InChIKeyCLZZAQCHWHWJGY-UHFFFAOYSA-N
MW278.27 g/mol
LogP1.58
Rot. Bonds6

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

[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-3-nitrophenyl]methanamine (PubChem CID 61497027) has the molecular formula C12H14N4O4 and a molecular weight of 278.27 g/mol. Its IUPAC name is [4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-3-nitrophenyl]methanamine.

Molecular Properties

Compound Name[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-3-nitrophenyl]methanamine
PubChem CID61497027
Molecular FormulaC12H14N4O4
Molecular Weight278.27 g/mol
Exact Mass278.10
IUPAC Name[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-3-nitrophenyl]methanamine
SMILESCCc1nc(COc2ccc(CN)cc2[N+](=O)[O-])no1
InChIInChI=1S/C12H14N4O4/c1-2-12-14-11(15-20-12)7-19-10-4-3-8(6-13)5-9(10)16(17)18/h3-5H,2,6-7,13H2,1H3
InChIKeyCLZZAQCHWHWJGY-UHFFFAOYSA-N
XLogP1.58
TPSA117.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 51.58
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 [4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-3-nitrophenyl]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

[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-3-nitrophenyl]methanamine
CID 60880389
[4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methoxy]-3-nitrophenyl]methanamine
CID 61495791
3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-4-nitrobenzaldehyde
CID 62115532
3-[(2-chloro-4-nitrophenoxy)methyl]-5-ethyl-1,2,4-oxadiazole
CID 47364532
2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-5-nitrobenzaldehyde
CID 47364655
3-nitro-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzonitrile
CID 115595414
[5-nitro-2-[(5-propyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanamine
CID 61495645
(3-nitro-4-phenylmethoxyphenyl)methanamine
CID 43319706
[2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-5-methylphenyl]methanamine
CID 63322856
[3-nitro-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]phenyl]methanamine
CID 61487544
[3-(4-ethoxy-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82358631
3-[(5-chloro-2-nitrophenoxy)methyl]-5-propyl-1,2,4-oxadiazole
CID 78953146

Frequently Asked Questions

What is the IUPAC name of [4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-3-nitrophenyl]methanamine?
The IUPAC name of [4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-3-nitrophenyl]methanamine (CID 61497027) is [4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-3-nitrophenyl]methanamine.
What is the SMILES notation for [4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-3-nitrophenyl]methanamine?
The canonical SMILES for [4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-3-nitrophenyl]methanamine is CCc1nc(COc2ccc(CN)cc2[N+](=O)[O-])no1.
What is the InChIKey of [4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-3-nitrophenyl]methanamine?
The InChIKey is CLZZAQCHWHWJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4/c1-2-12-14-11(15-20-12)7-19-10-4-3-8(6-13)5-9(10)16(17)18/h3-5H,2,6-7,13H2,1H3.
What are the key properties of [4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-3-nitrophenyl]methanamine?
[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-3-nitrophenyl]methanamine has a molecular weight of 278.27 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-3-nitrophenyl]methanamine is sourced from PubChem (CID 61497027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).