3-bromo-6-ethylcyclohexa-3,5-diene-1,2-diimine

C8H9BrN2 — CID 142951895

IUPAC3-bromo-6-ethylcyclohexa-3,5-diene-1,2-diimine
SMILES[H]/N=C1\C(Br)=CC=C(CC)\C1=N/[H]
InChIInChI=1S/C8H9BrN2/c1-2-5-3-4-6(9)8(11)7(5)10/h3-4,10-11H,2H2,1H3/b10-7+,11-8+
InChIKeyLNOKZHWKUZDCHE-AMMQDNIMSA-N
MW213.08 g/mol
LogP2.65
Rot. Bonds1

About 3-bromo-6-ethylcyclohexa-3,5-diene-1,2-diimine

3-bromo-6-ethylcyclohexa-3,5-diene-1,2-diimine (PubChem CID 142951895) has the molecular formula C8H9BrN2 and a molecular weight of 213.08 g/mol. Its IUPAC name is 3-bromo-6-ethylcyclohexa-3,5-diene-1,2-diimine.

Molecular Properties

Compound Name3-bromo-6-ethylcyclohexa-3,5-diene-1,2-diimine
PubChem CID142951895
Molecular FormulaC8H9BrN2
Molecular Weight213.08 g/mol
Exact Mass211.99
IUPAC Name3-bromo-6-ethylcyclohexa-3,5-diene-1,2-diimine
SMILES[H]/N=C1\C(Br)=CC=C(CC)\C1=N/[H]
InChIInChI=1S/C8H9BrN2/c1-2-5-3-4-6(9)8(11)7(5)10/h3-4,10-11H,2H2,1H3/b10-7+,11-8+
InChIKeyLNOKZHWKUZDCHE-AMMQDNIMSA-N
XLogP2.65
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.08
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(6Z)-3-bromo-5-fluoro-6-(3-methylbut-3-en-2-ylidene)cyclohexa-2,4-dien-1-imine
CID 134172239
4-Fluoro-3,6-dimethylcyclohexa-3,5-diene-1,2-diimine
CID 138705960
4-Bromo-3,5-dimethylcyclohexa-2,4-dien-1-imine
CID 21335501
3,6-Dimethylcyclohexa-3,5-diene-1,2-diimine
CID 23395157
2,5-Dimethyl-6-methylidenecyclohexa-2,4-dien-1-imine
CID 88993567
3-Bromo-6-(4-bromo-5,6-diiminocyclohexa-1,3-dien-1-yl)cyclohexa-3,5-diene-1,2-diimine
CID 89416404
3-Ethylcyclohexa-3,5-diene-1,2-diimine
CID 91355872
(4Z)-6-bromo-3-methylidenehepta-4,6-dien-2-imine
CID 123474126
(2E)-3-bromo-5-methylcycloocta-2,4-dien-1-imine
CID 124005631
3,6-Diethylcyclohexa-3,5-diene-1,2-diimine
CID 138528619
4-Butylcyclohexa-3,5-diene-1,2-diimine
CID 142021394
3,4,6-Trimethylcyclohexa-3,5-diene-1,2-diimine
CID 144487115

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-ethylcyclohexa-3,5-diene-1,2-diimine?
The IUPAC name of 3-bromo-6-ethylcyclohexa-3,5-diene-1,2-diimine (CID 142951895) is 3-bromo-6-ethylcyclohexa-3,5-diene-1,2-diimine.
What is the SMILES notation for 3-bromo-6-ethylcyclohexa-3,5-diene-1,2-diimine?
The canonical SMILES for 3-bromo-6-ethylcyclohexa-3,5-diene-1,2-diimine is [H]/N=C1\C(Br)=CC=C(CC)\C1=N/[H].
What is the InChIKey of 3-bromo-6-ethylcyclohexa-3,5-diene-1,2-diimine?
The InChIKey is LNOKZHWKUZDCHE-AMMQDNIMSA-N. The full InChI is InChI=1S/C8H9BrN2/c1-2-5-3-4-6(9)8(11)7(5)10/h3-4,10-11H,2H2,1H3/b10-7+,11-8+.
What are the key properties of 3-bromo-6-ethylcyclohexa-3,5-diene-1,2-diimine?
3-bromo-6-ethylcyclohexa-3,5-diene-1,2-diimine has a molecular weight of 213.08 g/mol, XLogP of 2.65, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-ethylcyclohexa-3,5-diene-1,2-diimine is sourced from PubChem (CID 142951895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).