1-[(1Z,3E)-3-methyl-2,4-dinitrobuta-1,3-dienyl]piperidine

C10H15N3O4 — CID 23249839

IUPAC1-[(1Z,3E)-3-methyl-2,4-dinitrobuta-1,3-dienyl]piperidine
SMILESCC(=C\[N+](=O)[O-])/C(=C/N1CCCCC1)[N+](=O)[O-]
InChIInChI=1S/C10H15N3O4/c1-9(7-12(14)15)10(13(16)17)8-11-5-3-2-4-6-11/h7-8H,2-6H2,1H3/b9-7+,10-8-
InChIKeyGUWARIVTZWMMGM-ZWOQCJTASA-N
MW241.25 g/mol
LogP1.77
Rot. Bonds4

About 1-[(1Z,3E)-3-methyl-2,4-dinitrobuta-1,3-dienyl]piperidine

1-[(1Z,3E)-3-methyl-2,4-dinitrobuta-1,3-dienyl]piperidine (PubChem CID 23249839) has the molecular formula C10H15N3O4 and a molecular weight of 241.25 g/mol. Its IUPAC name is 1-[(1Z,3E)-3-methyl-2,4-dinitrobuta-1,3-dienyl]piperidine.

Molecular Properties

Compound Name1-[(1Z,3E)-3-methyl-2,4-dinitrobuta-1,3-dienyl]piperidine
PubChem CID23249839
Molecular FormulaC10H15N3O4
Molecular Weight241.25 g/mol
Exact Mass241.11
IUPAC Name1-[(1Z,3E)-3-methyl-2,4-dinitrobuta-1,3-dienyl]piperidine
SMILESCC(=C\[N+](=O)[O-])/C(=C/N1CCCCC1)[N+](=O)[O-]
InChIInChI=1S/C10H15N3O4/c1-9(7-12(14)15)10(13(16)17)8-11-5-3-2-4-6-11/h7-8H,2-6H2,1H3/b9-7+,10-8-
InChIKeyGUWARIVTZWMMGM-ZWOQCJTASA-N
XLogP1.77
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1Z,3E)-3-methyl-2,4-dinitrobuta-1,3-dienyl]piperidine?
The IUPAC name of 1-[(1Z,3E)-3-methyl-2,4-dinitrobuta-1,3-dienyl]piperidine (CID 23249839) is 1-[(1Z,3E)-3-methyl-2,4-dinitrobuta-1,3-dienyl]piperidine.
What is the SMILES notation for 1-[(1Z,3E)-3-methyl-2,4-dinitrobuta-1,3-dienyl]piperidine?
The canonical SMILES for 1-[(1Z,3E)-3-methyl-2,4-dinitrobuta-1,3-dienyl]piperidine is CC(=C\[N+](=O)[O-])/C(=C/N1CCCCC1)[N+](=O)[O-].
What is the InChIKey of 1-[(1Z,3E)-3-methyl-2,4-dinitrobuta-1,3-dienyl]piperidine?
The InChIKey is GUWARIVTZWMMGM-ZWOQCJTASA-N. The full InChI is InChI=1S/C10H15N3O4/c1-9(7-12(14)15)10(13(16)17)8-11-5-3-2-4-6-11/h7-8H,2-6H2,1H3/b9-7+,10-8-.
What are the key properties of 1-[(1Z,3E)-3-methyl-2,4-dinitrobuta-1,3-dienyl]piperidine?
1-[(1Z,3E)-3-methyl-2,4-dinitrobuta-1,3-dienyl]piperidine has a molecular weight of 241.25 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1Z,3E)-3-methyl-2,4-dinitrobuta-1,3-dienyl]piperidine is sourced from PubChem (CID 23249839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).