2-(chloromethyl)-1-(3,5-dibromo-2-pyridinyl)azepane

C12H15Br2ClN2 — CID 116638871

IUPAC2-(chloromethyl)-1-(3,5-dibromo-2-pyridinyl)azepane
SMILESClCC1CCCCCN1c1ncc(Br)cc1Br
InChIInChI=1S/C12H15Br2ClN2/c13-9-6-11(14)12(16-8-9)17-5-3-1-2-4-10(17)7-15/h6,8,10H,1-5,7H2
InChIKeyRPZOYAKNLZNEKP-UHFFFAOYSA-N
MW382.53 g/mol
LogP4.59
Rot. Bonds2

About 2-(chloromethyl)-1-(3,5-dibromo-2-pyridinyl)azepane

2-(chloromethyl)-1-(3,5-dibromo-2-pyridinyl)azepane (PubChem CID 116638871) has the molecular formula C12H15Br2ClN2 and a molecular weight of 382.53 g/mol. Its IUPAC name is 2-(chloromethyl)-1-(3,5-dibromo-2-pyridinyl)azepane.

Molecular Properties

Compound Name2-(chloromethyl)-1-(3,5-dibromo-2-pyridinyl)azepane
PubChem CID116638871
Molecular FormulaC12H15Br2ClN2
Molecular Weight382.53 g/mol
Exact Mass379.93
IUPAC Name2-(chloromethyl)-1-(3,5-dibromo-2-pyridinyl)azepane
SMILESClCC1CCCCCN1c1ncc(Br)cc1Br
InChIInChI=1S/C12H15Br2ClN2/c13-9-6-11(14)12(16-8-9)17-5-3-1-2-4-10(17)7-15/h6,8,10H,1-5,7H2
InChIKeyRPZOYAKNLZNEKP-UHFFFAOYSA-N
XLogP4.59
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 54.59
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 2-(chloromethyl)-1-(3,5-dibromo-2-pyridinyl)azepane?
The IUPAC name of 2-(chloromethyl)-1-(3,5-dibromo-2-pyridinyl)azepane (CID 116638871) is 2-(chloromethyl)-1-(3,5-dibromo-2-pyridinyl)azepane.
What is the SMILES notation for 2-(chloromethyl)-1-(3,5-dibromo-2-pyridinyl)azepane?
The canonical SMILES for 2-(chloromethyl)-1-(3,5-dibromo-2-pyridinyl)azepane is ClCC1CCCCCN1c1ncc(Br)cc1Br.
What is the InChIKey of 2-(chloromethyl)-1-(3,5-dibromo-2-pyridinyl)azepane?
The InChIKey is RPZOYAKNLZNEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2ClN2/c13-9-6-11(14)12(16-8-9)17-5-3-1-2-4-10(17)7-15/h6,8,10H,1-5,7H2.
What are the key properties of 2-(chloromethyl)-1-(3,5-dibromo-2-pyridinyl)azepane?
2-(chloromethyl)-1-(3,5-dibromo-2-pyridinyl)azepane has a molecular weight of 382.53 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-(3,5-dibromo-2-pyridinyl)azepane is sourced from PubChem (CID 116638871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).