4-bromohexa-1,4-dien-3-imine

C6H8BrN — CID 123837909

IUPAC4-bromohexa-1,4-dien-3-imine
SMILES[H]/N=C(\C=C)C(Br)=CC
InChIInChI=1S/C6H8BrN/c1-3-5(7)6(8)4-2/h3-4,8H,2H2,1H3/b5-3?,8-6+
InChIKeyBJEOHQRITRZJGK-NIXDYCKDSA-N
MW174.04 g/mol
LogP2.49
Rot. Bonds2

About 4-bromohexa-1,4-dien-3-imine

4-bromohexa-1,4-dien-3-imine (PubChem CID 123837909) has the molecular formula C6H8BrN and a molecular weight of 174.04 g/mol. Its IUPAC name is 4-bromohexa-1,4-dien-3-imine.

Molecular Properties

Compound Name4-bromohexa-1,4-dien-3-imine
PubChem CID123837909
Molecular FormulaC6H8BrN
Molecular Weight174.04 g/mol
Exact Mass172.98
IUPAC Name4-bromohexa-1,4-dien-3-imine
SMILES[H]/N=C(\C=C)C(Br)=CC
InChIInChI=1S/C6H8BrN/c1-3-5(7)6(8)4-2/h3-4,8H,2H2,1H3/b5-3?,8-6+
InChIKeyBJEOHQRITRZJGK-NIXDYCKDSA-N
XLogP2.49
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.04
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromohexa-1,4-dien-3-imine?
The IUPAC name of 4-bromohexa-1,4-dien-3-imine (CID 123837909) is 4-bromohexa-1,4-dien-3-imine.
What is the SMILES notation for 4-bromohexa-1,4-dien-3-imine?
The canonical SMILES for 4-bromohexa-1,4-dien-3-imine is [H]/N=C(\C=C)C(Br)=CC.
What is the InChIKey of 4-bromohexa-1,4-dien-3-imine?
The InChIKey is BJEOHQRITRZJGK-NIXDYCKDSA-N. The full InChI is InChI=1S/C6H8BrN/c1-3-5(7)6(8)4-2/h3-4,8H,2H2,1H3/b5-3?,8-6+.
What are the key properties of 4-bromohexa-1,4-dien-3-imine?
4-bromohexa-1,4-dien-3-imine has a molecular weight of 174.04 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromohexa-1,4-dien-3-imine is sourced from PubChem (CID 123837909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).