4-bromo-6,7-dimethylcyclohepta-2,4-dien-1-imine

C9H12BrN — CID 126716571

IUPAC4-bromo-6,7-dimethylcyclohepta-2,4-dien-1-imine
SMILES[H]/N=C1\C=CC(Br)=CC(C)C1C
InChIInChI=1S/C9H12BrN/c1-6-5-8(10)3-4-9(11)7(6)2/h3-7,11H,1-2H3/b11-9+
InChIKeyZUEPPVFILJRRTM-PKNBQFBNSA-N
MW214.11 g/mol
LogP3.13
Rot. Bonds

About 4-bromo-6,7-dimethylcyclohepta-2,4-dien-1-imine

4-bromo-6,7-dimethylcyclohepta-2,4-dien-1-imine (PubChem CID 126716571) has the molecular formula C9H12BrN and a molecular weight of 214.11 g/mol. Its IUPAC name is 4-bromo-6,7-dimethylcyclohepta-2,4-dien-1-imine.

Molecular Properties

Compound Name4-bromo-6,7-dimethylcyclohepta-2,4-dien-1-imine
PubChem CID126716571
Molecular FormulaC9H12BrN
Molecular Weight214.11 g/mol
Exact Mass213.02
IUPAC Name4-bromo-6,7-dimethylcyclohepta-2,4-dien-1-imine
SMILES[H]/N=C1\C=CC(Br)=CC(C)C1C
InChIInChI=1S/C9H12BrN/c1-6-5-8(10)3-4-9(11)7(6)2/h3-7,11H,1-2H3/b11-9+
InChIKeyZUEPPVFILJRRTM-PKNBQFBNSA-N
XLogP3.13
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.11
LogP ≤ 53.13
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-bromo-6,7-dimethylcyclohepta-2,4-dien-1-imine?
The IUPAC name of 4-bromo-6,7-dimethylcyclohepta-2,4-dien-1-imine (CID 126716571) is 4-bromo-6,7-dimethylcyclohepta-2,4-dien-1-imine.
What is the SMILES notation for 4-bromo-6,7-dimethylcyclohepta-2,4-dien-1-imine?
The canonical SMILES for 4-bromo-6,7-dimethylcyclohepta-2,4-dien-1-imine is [H]/N=C1\C=CC(Br)=CC(C)C1C.
What is the InChIKey of 4-bromo-6,7-dimethylcyclohepta-2,4-dien-1-imine?
The InChIKey is ZUEPPVFILJRRTM-PKNBQFBNSA-N. The full InChI is InChI=1S/C9H12BrN/c1-6-5-8(10)3-4-9(11)7(6)2/h3-7,11H,1-2H3/b11-9+.
What are the key properties of 4-bromo-6,7-dimethylcyclohepta-2,4-dien-1-imine?
4-bromo-6,7-dimethylcyclohepta-2,4-dien-1-imine has a molecular weight of 214.11 g/mol, XLogP of 3.13, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6,7-dimethylcyclohepta-2,4-dien-1-imine is sourced from PubChem (CID 126716571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).