4-(2-chloroquinoline-4-carbonyl)morpholine-2-carbonitrile

C₁₅H₁₂ClN₃O₂ — CID 78945462

About 4-(2-chloroquinoline-4-carbonyl)morpholine-2-carbonitrile

4-(2-chloroquinoline-4-carbonyl)morpholine-2-carbonitrile (PubChem CID 78945462) has the molecular formula C₁₅H₁₂ClN₃O₂ and a molecular weight of 301.73 g/mol. Its IUPAC name is 4-(2-chloroquinoline-4-carbonyl)morpholine-2-carbonitrile.

Molecular Properties

• Compound Name: 4-(2-chloroquinoline-4-carbonyl)morpholine-2-carbonitrile
• PubChem CID: 78945462
• Molecular Formula: C₁₅H₁₂ClN₃O₂
• Molecular Weight: 301.73 g/mol
• Exact Mass: 301.06
• IUPAC Name: 4-(2-chloroquinoline-4-carbonyl)morpholine-2-carbonitrile
• SMILES: N#CC1CN(C(=O)c2cc(Cl)nc3ccccc23)CCO1
• InChI: InChI=1S/C15H12ClN3O2/c16-14-7-12(11-3-1-2-4-13(11)18-14)15(20)19-5-6-21-10(8-17)9-19/h1-4,7,10H,5-6,9H2
• InChIKey: ZZHRVHYFRLGCGT-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 66.22 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	301.73
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroquinoline-4-carbonyl)morpholine-2-carbonitrile?

The IUPAC name of 4-(2-chloroquinoline-4-carbonyl)morpholine-2-carbonitrile (CID 78945462) is 4-(2-chloroquinoline-4-carbonyl)morpholine-2-carbonitrile.

What is the SMILES notation for 4-(2-chloroquinoline-4-carbonyl)morpholine-2-carbonitrile?

The canonical SMILES for 4-(2-chloroquinoline-4-carbonyl)morpholine-2-carbonitrile is N#CC1CN(C(=O)c2cc(Cl)nc3ccccc23)CCO1.

What is the InChIKey of 4-(2-chloroquinoline-4-carbonyl)morpholine-2-carbonitrile?

The InChIKey is ZZHRVHYFRLGCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O2/c16-14-7-12(11-3-1-2-4-13(11)18-14)15(20)19-5-6-21-10(8-17)9-19/h1-4,7,10H,5-6,9H2.

What are the key properties of 4-(2-chloroquinoline-4-carbonyl)morpholine-2-carbonitrile?

4-(2-chloroquinoline-4-carbonyl)morpholine-2-carbonitrile has a molecular weight of 301.73 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloroquinoline-4-carbonyl)morpholine-2-carbonitrile is sourced from PubChem (CID 78945462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 78945462 — identifiers, structure, computed properties (public domain)

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