4-bromo-3,6-dimethylhepta-3,6-dien-2-imine

C9H14BrN — CID 123383814

IUPAC4-bromo-3,6-dimethylhepta-3,6-dien-2-imine
SMILES[H]/N=C(\C)C(C)=C(Br)CC(=C)C
InChIInChI=1S/C9H14BrN/c1-6(2)5-9(10)7(3)8(4)11/h11H,1,5H2,2-4H3/b9-7?,11-8+
InChIKeyRENIXCPOICKEQT-USAYTYELSA-N
MW216.12 g/mol
LogP3.66
Rot. Bonds3

About 4-bromo-3,6-dimethylhepta-3,6-dien-2-imine

4-bromo-3,6-dimethylhepta-3,6-dien-2-imine (PubChem CID 123383814) has the molecular formula C9H14BrN and a molecular weight of 216.12 g/mol. Its IUPAC name is 4-bromo-3,6-dimethylhepta-3,6-dien-2-imine.

Molecular Properties

Compound Name4-bromo-3,6-dimethylhepta-3,6-dien-2-imine
PubChem CID123383814
Molecular FormulaC9H14BrN
Molecular Weight216.12 g/mol
Exact Mass215.03
IUPAC Name4-bromo-3,6-dimethylhepta-3,6-dien-2-imine
SMILES[H]/N=C(\C)C(C)=C(Br)CC(=C)C
InChIInChI=1S/C9H14BrN/c1-6(2)5-9(10)7(3)8(4)11/h11H,1,5H2,2-4H3/b9-7?,11-8+
InChIKeyRENIXCPOICKEQT-USAYTYELSA-N
XLogP3.66
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.12
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-Bromo-3,5-dimethylcyclohexa-2,4-dien-1-imine
CID 21335501
(Z)-3-methylhept-3-en-2-imine
CID 90869422
4-Bromohept-3-en-2-imine
CID 91351423
3,6-Dimethylhepta-3,6-dien-2-imine
CID 91523155
1-(2-Bromocyclopropen-1-yl)propan-1-imine
CID 123327754
(5Z)-6-bromo-2,5-dimethylocta-2,5-dien-4-imine
CID 123390438
5-Methylhept-4-en-3-imine
CID 123462631
(4Z)-6-bromo-3-methylidenehepta-4,6-dien-2-imine
CID 123474126
(Z)-5-methylhept-4-en-3-imine
CID 123544848
(E)-4-bromohex-3-en-2-imine
CID 123781067
(E)-5-methylhept-4-en-3-imine
CID 123846053
(Z)-4-imino-2-methylpent-2-enimidoyl bromide
CID 138494925

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3,6-dimethylhepta-3,6-dien-2-imine?
The IUPAC name of 4-bromo-3,6-dimethylhepta-3,6-dien-2-imine (CID 123383814) is 4-bromo-3,6-dimethylhepta-3,6-dien-2-imine.
What is the SMILES notation for 4-bromo-3,6-dimethylhepta-3,6-dien-2-imine?
The canonical SMILES for 4-bromo-3,6-dimethylhepta-3,6-dien-2-imine is [H]/N=C(\C)C(C)=C(Br)CC(=C)C.
What is the InChIKey of 4-bromo-3,6-dimethylhepta-3,6-dien-2-imine?
The InChIKey is RENIXCPOICKEQT-USAYTYELSA-N. The full InChI is InChI=1S/C9H14BrN/c1-6(2)5-9(10)7(3)8(4)11/h11H,1,5H2,2-4H3/b9-7?,11-8+.
What are the key properties of 4-bromo-3,6-dimethylhepta-3,6-dien-2-imine?
4-bromo-3,6-dimethylhepta-3,6-dien-2-imine has a molecular weight of 216.12 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3,6-dimethylhepta-3,6-dien-2-imine is sourced from PubChem (CID 123383814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).