ethane;(3E,5Z)-4-methoxyocta-1,3,5,7-tetraene;2-methyl-6-nitro-2,3-dihydroimidazo[2,1-b][1,3]oxazole

C17H25N3O4 — CID 144820556

IUPACethane;(3E,5Z)-4-methoxyocta-1,3,5,7-tetraene;2-methyl-6-nitro-2,3-dihydroimidazo[2,1-b][1,3]oxazole
SMILESC=C/C=C\C(=C/C=C)OC.CC.CC1Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C9H12O.C6H7N3O3.C2H6/c1-4-6-8-9(10-3)7-5-2;1-4-2-8-3-5(9(10)11)7-6(8)12-4;1-2/h4-8H,1-2H2,3H3;3-4H,2H2,1H3;1-2H3/b8-6-,9-7+;;
InChIKeyYWSJDXILWLVXMP-UYYQRFHASA-N
MW335.40 g/mol
LogP4.04
Rot. Bonds5

About ethane;(3E,5Z)-4-methoxyocta-1,3,5,7-tetraene;2-methyl-6-nitro-2,3-dihydroimidazo[2,1-b][1,3]oxazole

ethane;(3E,5Z)-4-methoxyocta-1,3,5,7-tetraene;2-methyl-6-nitro-2,3-dihydroimidazo[2,1-b][1,3]oxazole (PubChem CID 144820556) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is ethane;(3E,5Z)-4-methoxyocta-1,3,5,7-tetraene;2-methyl-6-nitro-2,3-dihydroimidazo[2,1-b][1,3]oxazole.

Molecular Properties

Compound Nameethane;(3E,5Z)-4-methoxyocta-1,3,5,7-tetraene;2-methyl-6-nitro-2,3-dihydroimidazo[2,1-b][1,3]oxazole
PubChem CID144820556
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Nameethane;(3E,5Z)-4-methoxyocta-1,3,5,7-tetraene;2-methyl-6-nitro-2,3-dihydroimidazo[2,1-b][1,3]oxazole
SMILESC=C/C=C\C(=C/C=C)OC.CC.CC1Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C9H12O.C6H7N3O3.C2H6/c1-4-6-8-9(10-3)7-5-2;1-4-2-8-3-5(9(10)11)7-6(8)12-4;1-2/h4-8H,1-2H2,3H3;3-4H,2H2,1H3;1-2H3/b8-6-,9-7+;;
InChIKeyYWSJDXILWLVXMP-UYYQRFHASA-N
XLogP4.04
TPSA79.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethane;(3E,5Z)-4-methoxyocta-1,3,5,7-tetraene;2-methyl-6-nitro-2,3-dihydroimidazo[2,1-b][1,3]oxazole 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 ethane;(3E,5Z)-4-methoxyocta-1,3,5,7-tetraene;2-methyl-6-nitro-2,3-dihydroimidazo[2,1-b][1,3]oxazole?
The IUPAC name of ethane;(3E,5Z)-4-methoxyocta-1,3,5,7-tetraene;2-methyl-6-nitro-2,3-dihydroimidazo[2,1-b][1,3]oxazole (CID 144820556) is ethane;(3E,5Z)-4-methoxyocta-1,3,5,7-tetraene;2-methyl-6-nitro-2,3-dihydroimidazo[2,1-b][1,3]oxazole.
What is the SMILES notation for ethane;(3E,5Z)-4-methoxyocta-1,3,5,7-tetraene;2-methyl-6-nitro-2,3-dihydroimidazo[2,1-b][1,3]oxazole?
The canonical SMILES for ethane;(3E,5Z)-4-methoxyocta-1,3,5,7-tetraene;2-methyl-6-nitro-2,3-dihydroimidazo[2,1-b][1,3]oxazole is C=C/C=C\C(=C/C=C)OC.CC.CC1Cn2cc([N+](=O)[O-])nc2O1.
What is the InChIKey of ethane;(3E,5Z)-4-methoxyocta-1,3,5,7-tetraene;2-methyl-6-nitro-2,3-dihydroimidazo[2,1-b][1,3]oxazole?
The InChIKey is YWSJDXILWLVXMP-UYYQRFHASA-N. The full InChI is InChI=1S/C9H12O.C6H7N3O3.C2H6/c1-4-6-8-9(10-3)7-5-2;1-4-2-8-3-5(9(10)11)7-6(8)12-4;1-2/h4-8H,1-2H2,3H3;3-4H,2H2,1H3;1-2H3/b8-6-,9-7+;;.
What are the key properties of ethane;(3E,5Z)-4-methoxyocta-1,3,5,7-tetraene;2-methyl-6-nitro-2,3-dihydroimidazo[2,1-b][1,3]oxazole?
ethane;(3E,5Z)-4-methoxyocta-1,3,5,7-tetraene;2-methyl-6-nitro-2,3-dihydroimidazo[2,1-b][1,3]oxazole has a molecular weight of 335.40 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E,5Z)-4-methoxyocta-1,3,5,7-tetraene;2-methyl-6-nitro-2,3-dihydroimidazo[2,1-b][1,3]oxazole is sourced from PubChem (CID 144820556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).