3-[3-chloro-5-(chloromethyl)-2-pyridinyl]-3-azaspiro[5.5]undecane

C16H22Cl2N2 — CID 63445999

IUPAC3-[3-chloro-5-(chloromethyl)-2-pyridinyl]-3-azaspiro[5.5]undecane
SMILESClCc1cnc(N2CCC3(CCCCC3)CC2)c(Cl)c1
InChIInChI=1S/C16H22Cl2N2/c17-11-13-10-14(18)15(19-12-13)20-8-6-16(7-9-20)4-2-1-3-5-16/h10,12H,1-9,11H2
InChIKeyXKAIJTMITRIANM-UHFFFAOYSA-N
MW313.27 g/mol
LogP5.02
Rot. Bonds2

About 3-[3-chloro-5-(chloromethyl)-2-pyridinyl]-3-azaspiro[5.5]undecane

3-[3-chloro-5-(chloromethyl)-2-pyridinyl]-3-azaspiro[5.5]undecane (PubChem CID 63445999) has the molecular formula C16H22Cl2N2 and a molecular weight of 313.27 g/mol. Its IUPAC name is 3-[3-chloro-5-(chloromethyl)-2-pyridinyl]-3-azaspiro[5.5]undecane.

Molecular Properties

Compound Name3-[3-chloro-5-(chloromethyl)-2-pyridinyl]-3-azaspiro[5.5]undecane
PubChem CID63445999
Molecular FormulaC16H22Cl2N2
Molecular Weight313.27 g/mol
Exact Mass312.12
IUPAC Name3-[3-chloro-5-(chloromethyl)-2-pyridinyl]-3-azaspiro[5.5]undecane
SMILESClCc1cnc(N2CCC3(CCCCC3)CC2)c(Cl)c1
InChIInChI=1S/C16H22Cl2N2/c17-11-13-10-14(18)15(19-12-13)20-8-6-16(7-9-20)4-2-1-3-5-16/h10,12H,1-9,11H2
InChIKeyXKAIJTMITRIANM-UHFFFAOYSA-N
XLogP5.02
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.27
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-5-(chloromethyl)-2-pyridinyl]-3-azaspiro[5.5]undecane?
The IUPAC name of 3-[3-chloro-5-(chloromethyl)-2-pyridinyl]-3-azaspiro[5.5]undecane (CID 63445999) is 3-[3-chloro-5-(chloromethyl)-2-pyridinyl]-3-azaspiro[5.5]undecane.
What is the SMILES notation for 3-[3-chloro-5-(chloromethyl)-2-pyridinyl]-3-azaspiro[5.5]undecane?
The canonical SMILES for 3-[3-chloro-5-(chloromethyl)-2-pyridinyl]-3-azaspiro[5.5]undecane is ClCc1cnc(N2CCC3(CCCCC3)CC2)c(Cl)c1.
What is the InChIKey of 3-[3-chloro-5-(chloromethyl)-2-pyridinyl]-3-azaspiro[5.5]undecane?
The InChIKey is XKAIJTMITRIANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl2N2/c17-11-13-10-14(18)15(19-12-13)20-8-6-16(7-9-20)4-2-1-3-5-16/h10,12H,1-9,11H2.
What are the key properties of 3-[3-chloro-5-(chloromethyl)-2-pyridinyl]-3-azaspiro[5.5]undecane?
3-[3-chloro-5-(chloromethyl)-2-pyridinyl]-3-azaspiro[5.5]undecane has a molecular weight of 313.27 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-5-(chloromethyl)-2-pyridinyl]-3-azaspiro[5.5]undecane is sourced from PubChem (CID 63445999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).