4-(3-methyl-6-nitrocyclohexa-1,5-dien-1-yl)morpholine

C₁₁H₁₆N₂O₃ — CID 151724055

About 4-(3-methyl-6-nitrocyclohexa-1,5-dien-1-yl)morpholine

4-(3-methyl-6-nitrocyclohexa-1,5-dien-1-yl)morpholine (PubChem CID 151724055) has the molecular formula C₁₁H₁₆N₂O₃ and a molecular weight of 224.26 g/mol. Its IUPAC name is 4-(3-methyl-6-nitrocyclohexa-1,5-dien-1-yl)morpholine.

Molecular Properties

• Compound Name: 4-(3-methyl-6-nitrocyclohexa-1,5-dien-1-yl)morpholine
• PubChem CID: 151724055
• Molecular Formula: C₁₁H₁₆N₂O₃
• Molecular Weight: 224.26 g/mol
• Exact Mass: 224.12
• IUPAC Name: 4-(3-methyl-6-nitrocyclohexa-1,5-dien-1-yl)morpholine
• SMILES: CC1C=C(N2CCOCC2)C([N+](=O)[O-])=CC1
• InChI: InChI=1S/C11H16N2O3/c1-9-2-3-10(13(14)15)11(8-9)12-4-6-16-7-5-12/h3,8-9H,2,4-7H2,1H3
• InChIKey: RJESBVUOSUMLEH-UHFFFAOYSA-N
• XLogP: 1.40
• TPSA: 55.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	224.26
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-6-nitrocyclohexa-1,5-dien-1-yl)morpholine?

The IUPAC name of 4-(3-methyl-6-nitrocyclohexa-1,5-dien-1-yl)morpholine (CID 151724055) is 4-(3-methyl-6-nitrocyclohexa-1,5-dien-1-yl)morpholine.

What is the SMILES notation for 4-(3-methyl-6-nitrocyclohexa-1,5-dien-1-yl)morpholine?

The canonical SMILES for 4-(3-methyl-6-nitrocyclohexa-1,5-dien-1-yl)morpholine is CC1C=C(N2CCOCC2)C([N+](=O)[O-])=CC1.

What is the InChIKey of 4-(3-methyl-6-nitrocyclohexa-1,5-dien-1-yl)morpholine?

The InChIKey is RJESBVUOSUMLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-9-2-3-10(13(14)15)11(8-9)12-4-6-16-7-5-12/h3,8-9H,2,4-7H2,1H3.

What are the key properties of 4-(3-methyl-6-nitrocyclohexa-1,5-dien-1-yl)morpholine?

4-(3-methyl-6-nitrocyclohexa-1,5-dien-1-yl)morpholine has a molecular weight of 224.26 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-methyl-6-nitrocyclohexa-1,5-dien-1-yl)morpholine is sourced from PubChem (CID 151724055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151724055 — identifiers, structure, computed properties (public domain)

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