4-(5,6-dichloropyridine-3-carbonyl)-N-methylmorpholine-3-carboxamide

C12H13Cl2N3O3 — CID 83097617

IUPAC4-(5,6-dichloropyridine-3-carbonyl)-N-methylmorpholine-3-carboxamide
SMILESCNC(=O)C1COCCN1C(=O)c1cnc(Cl)c(Cl)c1
InChIInChI=1S/C12H13Cl2N3O3/c1-15-11(18)9-6-20-3-2-17(9)12(19)7-4-8(13)10(14)16-5-7/h4-5,9H,2-3,6H2,1H3,(H,15,18)
InChIKeyBACVIIFKYSTVIN-UHFFFAOYSA-N
MW318.16 g/mol
LogP0.98
Rot. Bonds2

About 4-(5,6-dichloropyridine-3-carbonyl)-N-methylmorpholine-3-carboxamide

4-(5,6-dichloropyridine-3-carbonyl)-N-methylmorpholine-3-carboxamide (PubChem CID 83097617) has the molecular formula C12H13Cl2N3O3 and a molecular weight of 318.16 g/mol. Its IUPAC name is 4-(5,6-dichloropyridine-3-carbonyl)-N-methylmorpholine-3-carboxamide.

Molecular Properties

Compound Name4-(5,6-dichloropyridine-3-carbonyl)-N-methylmorpholine-3-carboxamide
PubChem CID83097617
Molecular FormulaC12H13Cl2N3O3
Molecular Weight318.16 g/mol
Exact Mass317.03
IUPAC Name4-(5,6-dichloropyridine-3-carbonyl)-N-methylmorpholine-3-carboxamide
SMILESCNC(=O)C1COCCN1C(=O)c1cnc(Cl)c(Cl)c1
InChIInChI=1S/C12H13Cl2N3O3/c1-15-11(18)9-6-20-3-2-17(9)12(19)7-4-8(13)10(14)16-5-7/h4-5,9H,2-3,6H2,1H3,(H,15,18)
InChIKeyBACVIIFKYSTVIN-UHFFFAOYSA-N
XLogP0.98
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.16
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5,6-dichloropyridine-3-carbonyl)-N-methylmorpholine-3-carboxamide?
The IUPAC name of 4-(5,6-dichloropyridine-3-carbonyl)-N-methylmorpholine-3-carboxamide (CID 83097617) is 4-(5,6-dichloropyridine-3-carbonyl)-N-methylmorpholine-3-carboxamide.
What is the SMILES notation for 4-(5,6-dichloropyridine-3-carbonyl)-N-methylmorpholine-3-carboxamide?
The canonical SMILES for 4-(5,6-dichloropyridine-3-carbonyl)-N-methylmorpholine-3-carboxamide is CNC(=O)C1COCCN1C(=O)c1cnc(Cl)c(Cl)c1.
What is the InChIKey of 4-(5,6-dichloropyridine-3-carbonyl)-N-methylmorpholine-3-carboxamide?
The InChIKey is BACVIIFKYSTVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N3O3/c1-15-11(18)9-6-20-3-2-17(9)12(19)7-4-8(13)10(14)16-5-7/h4-5,9H,2-3,6H2,1H3,(H,15,18).
What are the key properties of 4-(5,6-dichloropyridine-3-carbonyl)-N-methylmorpholine-3-carboxamide?
4-(5,6-dichloropyridine-3-carbonyl)-N-methylmorpholine-3-carboxamide has a molecular weight of 318.16 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-dichloropyridine-3-carbonyl)-N-methylmorpholine-3-carboxamide is sourced from PubChem (CID 83097617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).