4-bromo-7-(bromomethyl)-8,9-dihydropyrido[1,2-a]azepine

C11H11Br2N — CID 142548878

IUPAC4-bromo-7-(bromomethyl)-8,9-dihydropyrido[1,2-a]azepine
SMILESBrCC1=CN2C(Br)=CC=CC2=CCC1
InChIInChI=1S/C11H11Br2N/c12-7-9-3-1-4-10-5-2-6-11(13)14(10)8-9/h2,4-6,8H,1,3,7H2
InChIKeyAIWPKUMUCBPMLR-UHFFFAOYSA-N
MW317.02 g/mol
LogP4.05
Rot. Bonds1

About 4-bromo-7-(bromomethyl)-8,9-dihydropyrido[1,2-a]azepine

4-bromo-7-(bromomethyl)-8,9-dihydropyrido[1,2-a]azepine (PubChem CID 142548878) has the molecular formula C11H11Br2N and a molecular weight of 317.02 g/mol. Its IUPAC name is 4-bromo-7-(bromomethyl)-8,9-dihydropyrido[1,2-a]azepine.

Molecular Properties

Compound Name4-bromo-7-(bromomethyl)-8,9-dihydropyrido[1,2-a]azepine
PubChem CID142548878
Molecular FormulaC11H11Br2N
Molecular Weight317.02 g/mol
Exact Mass314.93
IUPAC Name4-bromo-7-(bromomethyl)-8,9-dihydropyrido[1,2-a]azepine
SMILESBrCC1=CN2C(Br)=CC=CC2=CCC1
InChIInChI=1S/C11H11Br2N/c12-7-9-3-1-4-10-5-2-6-11(13)14(10)8-9/h2,4-6,8H,1,3,7H2
InChIKeyAIWPKUMUCBPMLR-UHFFFAOYSA-N
XLogP4.05
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.02
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-7-(bromomethyl)-8,9-dihydropyrido[1,2-a]azepine?
The IUPAC name of 4-bromo-7-(bromomethyl)-8,9-dihydropyrido[1,2-a]azepine (CID 142548878) is 4-bromo-7-(bromomethyl)-8,9-dihydropyrido[1,2-a]azepine.
What is the SMILES notation for 4-bromo-7-(bromomethyl)-8,9-dihydropyrido[1,2-a]azepine?
The canonical SMILES for 4-bromo-7-(bromomethyl)-8,9-dihydropyrido[1,2-a]azepine is BrCC1=CN2C(Br)=CC=CC2=CCC1.
What is the InChIKey of 4-bromo-7-(bromomethyl)-8,9-dihydropyrido[1,2-a]azepine?
The InChIKey is AIWPKUMUCBPMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Br2N/c12-7-9-3-1-4-10-5-2-6-11(13)14(10)8-9/h2,4-6,8H,1,3,7H2.
What are the key properties of 4-bromo-7-(bromomethyl)-8,9-dihydropyrido[1,2-a]azepine?
4-bromo-7-(bromomethyl)-8,9-dihydropyrido[1,2-a]azepine has a molecular weight of 317.02 g/mol, XLogP of 4.05, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-7-(bromomethyl)-8,9-dihydropyrido[1,2-a]azepine is sourced from PubChem (CID 142548878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).