N-ethyl-5-[1-[4-(2-methylpropyl)phenyl]ethyl]-1,3,4-oxadiazol-2-amine;2,4,6-trinitrophenol

C22H26N6O8 — CID 24840762

IUPACN-ethyl-5-[1-[4-(2-methylpropyl)phenyl]ethyl]-1,3,4-oxadiazol-2-amine;2,4,6-trinitrophenol
SMILESCCNc1nnc(C(C)c2ccc(CC(C)C)cc2)o1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H23N3O.C6H3N3O7/c1-5-17-16-19-18-15(20-16)12(4)14-8-6-13(7-9-14)10-11(2)3;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h6-9,11-12H,5,10H2,1-4H3,(H,17,19);1-2,10H
InChIKeyRSIMUFSNOPEWTM-UHFFFAOYSA-N
MW502.48 g/mol
LogP4.97
Rot. Bonds9

About N-ethyl-5-[1-[4-(2-methylpropyl)phenyl]ethyl]-1,3,4-oxadiazol-2-amine;2,4,6-trinitrophenol

N-ethyl-5-[1-[4-(2-methylpropyl)phenyl]ethyl]-1,3,4-oxadiazol-2-amine;2,4,6-trinitrophenol (PubChem CID 24840762) has the molecular formula C22H26N6O8 and a molecular weight of 502.48 g/mol. Its IUPAC name is N-ethyl-5-[1-[4-(2-methylpropyl)phenyl]ethyl]-1,3,4-oxadiazol-2-amine;2,4,6-trinitrophenol.

Molecular Properties

Compound NameN-ethyl-5-[1-[4-(2-methylpropyl)phenyl]ethyl]-1,3,4-oxadiazol-2-amine;2,4,6-trinitrophenol
PubChem CID24840762
Molecular FormulaC22H26N6O8
Molecular Weight502.48 g/mol
Exact Mass502.18
IUPAC NameN-ethyl-5-[1-[4-(2-methylpropyl)phenyl]ethyl]-1,3,4-oxadiazol-2-amine;2,4,6-trinitrophenol
SMILESCCNc1nnc(C(C)c2ccc(CC(C)C)cc2)o1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H23N3O.C6H3N3O7/c1-5-17-16-19-18-15(20-16)12(4)14-8-6-13(7-9-14)10-11(2)3;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h6-9,11-12H,5,10H2,1-4H3,(H,17,19);1-2,10H
InChIKeyRSIMUFSNOPEWTM-UHFFFAOYSA-N
XLogP4.97
TPSA200.60 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.48
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-ethyl-5-[1-[4-(2-methylpropyl)phenyl]ethyl]-1,3,4-oxadiazol-2-amine;2,4,6-trinitrophenol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-[1-[4-(2-methylpropyl)phenyl]ethyl]-1,3,4-oxadiazol-2-amine;2,4,6-trinitrophenol?
The IUPAC name of N-ethyl-5-[1-[4-(2-methylpropyl)phenyl]ethyl]-1,3,4-oxadiazol-2-amine;2,4,6-trinitrophenol (CID 24840762) is N-ethyl-5-[1-[4-(2-methylpropyl)phenyl]ethyl]-1,3,4-oxadiazol-2-amine;2,4,6-trinitrophenol.
What is the SMILES notation for N-ethyl-5-[1-[4-(2-methylpropyl)phenyl]ethyl]-1,3,4-oxadiazol-2-amine;2,4,6-trinitrophenol?
The canonical SMILES for N-ethyl-5-[1-[4-(2-methylpropyl)phenyl]ethyl]-1,3,4-oxadiazol-2-amine;2,4,6-trinitrophenol is CCNc1nnc(C(C)c2ccc(CC(C)C)cc2)o1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.
What is the InChIKey of N-ethyl-5-[1-[4-(2-methylpropyl)phenyl]ethyl]-1,3,4-oxadiazol-2-amine;2,4,6-trinitrophenol?
The InChIKey is RSIMUFSNOPEWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O.C6H3N3O7/c1-5-17-16-19-18-15(20-16)12(4)14-8-6-13(7-9-14)10-11(2)3;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h6-9,11-12H,5,10H2,1-4H3,(H,17,19);1-2,10H.
What are the key properties of N-ethyl-5-[1-[4-(2-methylpropyl)phenyl]ethyl]-1,3,4-oxadiazol-2-amine;2,4,6-trinitrophenol?
N-ethyl-5-[1-[4-(2-methylpropyl)phenyl]ethyl]-1,3,4-oxadiazol-2-amine;2,4,6-trinitrophenol has a molecular weight of 502.48 g/mol, XLogP of 4.97, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-[1-[4-(2-methylpropyl)phenyl]ethyl]-1,3,4-oxadiazol-2-amine;2,4,6-trinitrophenol is sourced from PubChem (CID 24840762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).