methyl 6-(2,6-dichloropyridine-4-carbonyl)spiro[3.3]heptane-2-carboxylate

C15H15Cl2NO3 — CID 154727766

IUPACmethyl 6-(2,6-dichloropyridine-4-carbonyl)spiro[3.3]heptane-2-carboxylate
SMILESCOC(=O)C1CC2(C1)CC(C(=O)c1cc(Cl)nc(Cl)c1)C2
InChIInChI=1S/C15H15Cl2NO3/c1-21-14(20)10-6-15(7-10)4-9(5-15)13(19)8-2-11(16)18-12(17)3-8/h2-3,9-10H,4-7H2,1H3
InChIKeyGPBAKQRFXPJSAW-UHFFFAOYSA-N
MW328.20 g/mol
LogP3.55
Rot. Bonds3

About methyl 6-(2,6-dichloropyridine-4-carbonyl)spiro[3.3]heptane-2-carboxylate

methyl 6-(2,6-dichloropyridine-4-carbonyl)spiro[3.3]heptane-2-carboxylate (PubChem CID 154727766) has the molecular formula C15H15Cl2NO3 and a molecular weight of 328.20 g/mol. Its IUPAC name is methyl 6-(2,6-dichloropyridine-4-carbonyl)spiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2,6-dichloropyridine-4-carbonyl)spiro[3.3]heptane-2-carboxylate
PubChem CID154727766
Molecular FormulaC15H15Cl2NO3
Molecular Weight328.20 g/mol
Exact Mass327.04
IUPAC Namemethyl 6-(2,6-dichloropyridine-4-carbonyl)spiro[3.3]heptane-2-carboxylate
SMILESCOC(=O)C1CC2(C1)CC(C(=O)c1cc(Cl)nc(Cl)c1)C2
InChIInChI=1S/C15H15Cl2NO3/c1-21-14(20)10-6-15(7-10)4-9(5-15)13(19)8-2-11(16)18-12(17)3-8/h2-3,9-10H,4-7H2,1H3
InChIKeyGPBAKQRFXPJSAW-UHFFFAOYSA-N
XLogP3.55
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.20
LogP ≤ 53.55
H-Bond Donors ≤ 50
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 methyl 6-(2,6-dichloropyridine-4-carbonyl)spiro[3.3]heptane-2-carboxylate?
The IUPAC name of methyl 6-(2,6-dichloropyridine-4-carbonyl)spiro[3.3]heptane-2-carboxylate (CID 154727766) is methyl 6-(2,6-dichloropyridine-4-carbonyl)spiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for methyl 6-(2,6-dichloropyridine-4-carbonyl)spiro[3.3]heptane-2-carboxylate?
The canonical SMILES for methyl 6-(2,6-dichloropyridine-4-carbonyl)spiro[3.3]heptane-2-carboxylate is COC(=O)C1CC2(C1)CC(C(=O)c1cc(Cl)nc(Cl)c1)C2.
What is the InChIKey of methyl 6-(2,6-dichloropyridine-4-carbonyl)spiro[3.3]heptane-2-carboxylate?
The InChIKey is GPBAKQRFXPJSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2NO3/c1-21-14(20)10-6-15(7-10)4-9(5-15)13(19)8-2-11(16)18-12(17)3-8/h2-3,9-10H,4-7H2,1H3.
What are the key properties of methyl 6-(2,6-dichloropyridine-4-carbonyl)spiro[3.3]heptane-2-carboxylate?
methyl 6-(2,6-dichloropyridine-4-carbonyl)spiro[3.3]heptane-2-carboxylate has a molecular weight of 328.20 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2,6-dichloropyridine-4-carbonyl)spiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 154727766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).