3-(2-methyl-5-nitrophenyl)-N-propyl-1,2,4-oxadiazol-5-amine

C12H14N4O3 — CID 55096432

IUPAC3-(2-methyl-5-nitrophenyl)-N-propyl-1,2,4-oxadiazol-5-amine
SMILESCCCNc1nc(-c2cc([N+](=O)[O-])ccc2C)no1
InChIInChI=1S/C12H14N4O3/c1-3-6-13-12-14-11(15-19-12)10-7-9(16(17)18)5-4-8(10)2/h4-5,7H,3,6H2,1-2H3,(H,13,14,15)
InChIKeyGCGYLQLASMGBPZ-UHFFFAOYSA-N
MW262.27 g/mol
LogP2.78
Rot. Bonds5

About 3-(2-methyl-5-nitrophenyl)-N-propyl-1,2,4-oxadiazol-5-amine

3-(2-methyl-5-nitrophenyl)-N-propyl-1,2,4-oxadiazol-5-amine (PubChem CID 55096432) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 3-(2-methyl-5-nitrophenyl)-N-propyl-1,2,4-oxadiazol-5-amine.

Molecular Properties

Compound Name3-(2-methyl-5-nitrophenyl)-N-propyl-1,2,4-oxadiazol-5-amine
PubChem CID55096432
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name3-(2-methyl-5-nitrophenyl)-N-propyl-1,2,4-oxadiazol-5-amine
SMILESCCCNc1nc(-c2cc([N+](=O)[O-])ccc2C)no1
InChIInChI=1S/C12H14N4O3/c1-3-6-13-12-14-11(15-19-12)10-7-9(16(17)18)5-4-8(10)2/h4-5,7H,3,6H2,1-2H3,(H,13,14,15)
InChIKeyGCGYLQLASMGBPZ-UHFFFAOYSA-N
XLogP2.78
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 52.78
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 3-(2-methyl-5-nitrophenyl)-N-propyl-1,2,4-oxadiazol-5-amine 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-nitrophenyl)-N-propyl-1,2,4-oxadiazol-5-amine
CID 62594488
3-(3-nitrophenyl)-N-propyl-1,2,4-oxadiazol-5-amine
CID 55095768
3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-amine
CID 62469803
5-(2-chloroethyl)-3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazole
CID 62099503
1-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 63345612
3-methyl-1-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344854
2-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-one
CID 63561053
3-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 63346286
2-methyl-N-[[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
CID 63064891
(1S,2S)-2-methyl-1-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104900059
1-cyclopropyl-2-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 63352555
4-ethyl-3-(2-methyl-5-nitrophenyl)-1,2-oxazol-5-amine
CID 61290377

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-5-nitrophenyl)-N-propyl-1,2,4-oxadiazol-5-amine?
The IUPAC name of 3-(2-methyl-5-nitrophenyl)-N-propyl-1,2,4-oxadiazol-5-amine (CID 55096432) is 3-(2-methyl-5-nitrophenyl)-N-propyl-1,2,4-oxadiazol-5-amine.
What is the SMILES notation for 3-(2-methyl-5-nitrophenyl)-N-propyl-1,2,4-oxadiazol-5-amine?
The canonical SMILES for 3-(2-methyl-5-nitrophenyl)-N-propyl-1,2,4-oxadiazol-5-amine is CCCNc1nc(-c2cc([N+](=O)[O-])ccc2C)no1.
What is the InChIKey of 3-(2-methyl-5-nitrophenyl)-N-propyl-1,2,4-oxadiazol-5-amine?
The InChIKey is GCGYLQLASMGBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-3-6-13-12-14-11(15-19-12)10-7-9(16(17)18)5-4-8(10)2/h4-5,7H,3,6H2,1-2H3,(H,13,14,15).
What are the key properties of 3-(2-methyl-5-nitrophenyl)-N-propyl-1,2,4-oxadiazol-5-amine?
3-(2-methyl-5-nitrophenyl)-N-propyl-1,2,4-oxadiazol-5-amine has a molecular weight of 262.27 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-5-nitrophenyl)-N-propyl-1,2,4-oxadiazol-5-amine is sourced from PubChem (CID 55096432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).