3,6-dibromo-4-methylcyclohexa-3,5-diene-1,2-diimine;ethane

C9H12Br2N2 — CID 144724941

IUPAC3,6-dibromo-4-methylcyclohexa-3,5-diene-1,2-diimine;ethane
SMILESCC.[H]/N=C1\C(Br)=CC(C)=C(Br)\C1=N/[H]
InChIInChI=1S/C7H6Br2N2.C2H6/c1-3-2-4(8)6(10)7(11)5(3)9;1-2/h2,10-11H,1H3;1-2H3/b10-6+,11-7+;
InChIKeyONUCIQBMESDGLW-MODGIHDZSA-N
MW308.02 g/mol
LogP4.01
Rot. Bonds

About 3,6-dibromo-4-methylcyclohexa-3,5-diene-1,2-diimine;ethane

3,6-dibromo-4-methylcyclohexa-3,5-diene-1,2-diimine;ethane (PubChem CID 144724941) has the molecular formula C9H12Br2N2 and a molecular weight of 308.02 g/mol. Its IUPAC name is 3,6-dibromo-4-methylcyclohexa-3,5-diene-1,2-diimine;ethane.

Molecular Properties

Compound Name3,6-dibromo-4-methylcyclohexa-3,5-diene-1,2-diimine;ethane
PubChem CID144724941
Molecular FormulaC9H12Br2N2
Molecular Weight308.02 g/mol
Exact Mass305.94
IUPAC Name3,6-dibromo-4-methylcyclohexa-3,5-diene-1,2-diimine;ethane
SMILESCC.[H]/N=C1\C(Br)=CC(C)=C(Br)\C1=N/[H]
InChIInChI=1S/C7H6Br2N2.C2H6/c1-3-2-4(8)6(10)7(11)5(3)9;1-2/h2,10-11H,1H3;1-2H3/b10-6+,11-7+;
InChIKeyONUCIQBMESDGLW-MODGIHDZSA-N
XLogP4.01
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.02
LogP ≤ 54.01
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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Frequently Asked Questions

What is the IUPAC name of 3,6-dibromo-4-methylcyclohexa-3,5-diene-1,2-diimine;ethane?
The IUPAC name of 3,6-dibromo-4-methylcyclohexa-3,5-diene-1,2-diimine;ethane (CID 144724941) is 3,6-dibromo-4-methylcyclohexa-3,5-diene-1,2-diimine;ethane.
What is the SMILES notation for 3,6-dibromo-4-methylcyclohexa-3,5-diene-1,2-diimine;ethane?
The canonical SMILES for 3,6-dibromo-4-methylcyclohexa-3,5-diene-1,2-diimine;ethane is CC.[H]/N=C1\C(Br)=CC(C)=C(Br)\C1=N/[H].
What is the InChIKey of 3,6-dibromo-4-methylcyclohexa-3,5-diene-1,2-diimine;ethane?
The InChIKey is ONUCIQBMESDGLW-MODGIHDZSA-N. The full InChI is InChI=1S/C7H6Br2N2.C2H6/c1-3-2-4(8)6(10)7(11)5(3)9;1-2/h2,10-11H,1H3;1-2H3/b10-6+,11-7+;.
What are the key properties of 3,6-dibromo-4-methylcyclohexa-3,5-diene-1,2-diimine;ethane?
3,6-dibromo-4-methylcyclohexa-3,5-diene-1,2-diimine;ethane has a molecular weight of 308.02 g/mol, XLogP of 4.01, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dibromo-4-methylcyclohexa-3,5-diene-1,2-diimine;ethane is sourced from PubChem (CID 144724941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).