1-(1-bromoethenyl)-6-(bromomethyl)-2-ethenyl-4,5-dihydroazepine

C11H13Br2N — CID 138501761

IUPAC1-(1-bromoethenyl)-6-(bromomethyl)-2-ethenyl-4,5-dihydroazepine
SMILESC=CC1=CCCC(CBr)=CN1C(=C)Br
InChIInChI=1S/C11H13Br2N/c1-3-11-6-4-5-10(7-12)8-14(11)9(2)13/h3,6,8H,1-2,4-5,7H2
InChIKeyPYDKNXGCLSNYIL-UHFFFAOYSA-N
MW319.04 g/mol
LogP4.30
Rot. Bonds3

About 1-(1-bromoethenyl)-6-(bromomethyl)-2-ethenyl-4,5-dihydroazepine

1-(1-bromoethenyl)-6-(bromomethyl)-2-ethenyl-4,5-dihydroazepine (PubChem CID 138501761) has the molecular formula C11H13Br2N and a molecular weight of 319.04 g/mol. Its IUPAC name is 1-(1-bromoethenyl)-6-(bromomethyl)-2-ethenyl-4,5-dihydroazepine.

Molecular Properties

Compound Name1-(1-bromoethenyl)-6-(bromomethyl)-2-ethenyl-4,5-dihydroazepine
PubChem CID138501761
Molecular FormulaC11H13Br2N
Molecular Weight319.04 g/mol
Exact Mass316.94
IUPAC Name1-(1-bromoethenyl)-6-(bromomethyl)-2-ethenyl-4,5-dihydroazepine
SMILESC=CC1=CCCC(CBr)=CN1C(=C)Br
InChIInChI=1S/C11H13Br2N/c1-3-11-6-4-5-10(7-12)8-14(11)9(2)13/h3,6,8H,1-2,4-5,7H2
InChIKeyPYDKNXGCLSNYIL-UHFFFAOYSA-N
XLogP4.30
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.04
LogP ≤ 54.30
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 1-(1-bromoethenyl)-6-(bromomethyl)-2-ethenyl-4,5-dihydroazepine?
The IUPAC name of 1-(1-bromoethenyl)-6-(bromomethyl)-2-ethenyl-4,5-dihydroazepine (CID 138501761) is 1-(1-bromoethenyl)-6-(bromomethyl)-2-ethenyl-4,5-dihydroazepine.
What is the SMILES notation for 1-(1-bromoethenyl)-6-(bromomethyl)-2-ethenyl-4,5-dihydroazepine?
The canonical SMILES for 1-(1-bromoethenyl)-6-(bromomethyl)-2-ethenyl-4,5-dihydroazepine is C=CC1=CCCC(CBr)=CN1C(=C)Br.
What is the InChIKey of 1-(1-bromoethenyl)-6-(bromomethyl)-2-ethenyl-4,5-dihydroazepine?
The InChIKey is PYDKNXGCLSNYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Br2N/c1-3-11-6-4-5-10(7-12)8-14(11)9(2)13/h3,6,8H,1-2,4-5,7H2.
What are the key properties of 1-(1-bromoethenyl)-6-(bromomethyl)-2-ethenyl-4,5-dihydroazepine?
1-(1-bromoethenyl)-6-(bromomethyl)-2-ethenyl-4,5-dihydroazepine has a molecular weight of 319.04 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromoethenyl)-6-(bromomethyl)-2-ethenyl-4,5-dihydroazepine is sourced from PubChem (CID 138501761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).