(2E)-4-bromo-2-(bromomethyl)-6-methylcycloocta-2,4-dien-1-imine

C10H13Br2N — CID 123442389

IUPAC(2E)-4-bromo-2-(bromomethyl)-6-methylcycloocta-2,4-dien-1-imine
SMILES[H]/N=C1CCC(C)C=C(Br)/C=C\1CBr
InChIInChI=1S/C10H13Br2N/c1-7-2-3-10(13)8(6-11)5-9(12)4-7/h4-5,7,13H,2-3,6H2,1H3/b8-5-,9-4?,13-10+
InChIKeyOPACTCGUNZLETK-FUCXVZHYSA-N
MW307.03 g/mol
LogP4.04
Rot. Bonds1

About (2E)-4-bromo-2-(bromomethyl)-6-methylcycloocta-2,4-dien-1-imine

(2E)-4-bromo-2-(bromomethyl)-6-methylcycloocta-2,4-dien-1-imine (PubChem CID 123442389) has the molecular formula C10H13Br2N and a molecular weight of 307.03 g/mol. Its IUPAC name is (2E)-4-bromo-2-(bromomethyl)-6-methylcycloocta-2,4-dien-1-imine.

Molecular Properties

Compound Name(2E)-4-bromo-2-(bromomethyl)-6-methylcycloocta-2,4-dien-1-imine
PubChem CID123442389
Molecular FormulaC10H13Br2N
Molecular Weight307.03 g/mol
Exact Mass304.94
IUPAC Name(2E)-4-bromo-2-(bromomethyl)-6-methylcycloocta-2,4-dien-1-imine
SMILES[H]/N=C1CCC(C)C=C(Br)/C=C\1CBr
InChIInChI=1S/C10H13Br2N/c1-7-2-3-10(13)8(6-11)5-9(12)4-7/h4-5,7,13H,2-3,6H2,1H3/b8-5-,9-4?,13-10+
InChIKeyOPACTCGUNZLETK-FUCXVZHYSA-N
XLogP4.04
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.03
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-4-bromo-2-(bromomethyl)-6-methylcycloocta-2,4-dien-1-imine?
The IUPAC name of (2E)-4-bromo-2-(bromomethyl)-6-methylcycloocta-2,4-dien-1-imine (CID 123442389) is (2E)-4-bromo-2-(bromomethyl)-6-methylcycloocta-2,4-dien-1-imine.
What is the SMILES notation for (2E)-4-bromo-2-(bromomethyl)-6-methylcycloocta-2,4-dien-1-imine?
The canonical SMILES for (2E)-4-bromo-2-(bromomethyl)-6-methylcycloocta-2,4-dien-1-imine is [H]/N=C1CCC(C)C=C(Br)/C=C\1CBr.
What is the InChIKey of (2E)-4-bromo-2-(bromomethyl)-6-methylcycloocta-2,4-dien-1-imine?
The InChIKey is OPACTCGUNZLETK-FUCXVZHYSA-N. The full InChI is InChI=1S/C10H13Br2N/c1-7-2-3-10(13)8(6-11)5-9(12)4-7/h4-5,7,13H,2-3,6H2,1H3/b8-5-,9-4?,13-10+.
What are the key properties of (2E)-4-bromo-2-(bromomethyl)-6-methylcycloocta-2,4-dien-1-imine?
(2E)-4-bromo-2-(bromomethyl)-6-methylcycloocta-2,4-dien-1-imine has a molecular weight of 307.03 g/mol, XLogP of 4.04, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-bromo-2-(bromomethyl)-6-methylcycloocta-2,4-dien-1-imine is sourced from PubChem (CID 123442389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).