2-bromo-3,6-diimino-5-methylcyclohexa-1,4-diene-1,4-dicarbonitrile

C9H5BrN4 — CID 21218267

IUPAC2-bromo-3,6-diimino-5-methylcyclohexa-1,4-diene-1,4-dicarbonitrile
SMILES[H]/N=C1\C(Br)=C(C#N)/C(=N/[H])C(C)=C1C#N
InChIInChI=1S/C9H5BrN4/c1-4-5(2-11)9(14)7(10)6(3-12)8(4)13/h13-14H,1H3/b13-8+,14-9-
InChIKeyKEFHSTXJSGTEDA-MGDWIPCISA-N
MW249.07 g/mol
LogP2.05
Rot. Bonds

About 2-bromo-3,6-diimino-5-methylcyclohexa-1,4-diene-1,4-dicarbonitrile

2-bromo-3,6-diimino-5-methylcyclohexa-1,4-diene-1,4-dicarbonitrile (PubChem CID 21218267) has the molecular formula C9H5BrN4 and a molecular weight of 249.07 g/mol. Its IUPAC name is 2-bromo-3,6-diimino-5-methylcyclohexa-1,4-diene-1,4-dicarbonitrile.

Molecular Properties

Compound Name2-bromo-3,6-diimino-5-methylcyclohexa-1,4-diene-1,4-dicarbonitrile
PubChem CID21218267
Molecular FormulaC9H5BrN4
Molecular Weight249.07 g/mol
Exact Mass247.97
IUPAC Name2-bromo-3,6-diimino-5-methylcyclohexa-1,4-diene-1,4-dicarbonitrile
SMILES[H]/N=C1\C(Br)=C(C#N)/C(=N/[H])C(C)=C1C#N
InChIInChI=1S/C9H5BrN4/c1-4-5(2-11)9(14)7(10)6(3-12)8(4)13/h13-14H,1H3/b13-8+,14-9-
InChIKeyKEFHSTXJSGTEDA-MGDWIPCISA-N
XLogP2.05
TPSA95.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.07
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3,6-diimino-5-methylcyclohexa-1,4-diene-1,4-dicarbonitrile?
The IUPAC name of 2-bromo-3,6-diimino-5-methylcyclohexa-1,4-diene-1,4-dicarbonitrile (CID 21218267) is 2-bromo-3,6-diimino-5-methylcyclohexa-1,4-diene-1,4-dicarbonitrile.
What is the SMILES notation for 2-bromo-3,6-diimino-5-methylcyclohexa-1,4-diene-1,4-dicarbonitrile?
The canonical SMILES for 2-bromo-3,6-diimino-5-methylcyclohexa-1,4-diene-1,4-dicarbonitrile is [H]/N=C1\C(Br)=C(C#N)/C(=N/[H])C(C)=C1C#N.
What is the InChIKey of 2-bromo-3,6-diimino-5-methylcyclohexa-1,4-diene-1,4-dicarbonitrile?
The InChIKey is KEFHSTXJSGTEDA-MGDWIPCISA-N. The full InChI is InChI=1S/C9H5BrN4/c1-4-5(2-11)9(14)7(10)6(3-12)8(4)13/h13-14H,1H3/b13-8+,14-9-.
What are the key properties of 2-bromo-3,6-diimino-5-methylcyclohexa-1,4-diene-1,4-dicarbonitrile?
2-bromo-3,6-diimino-5-methylcyclohexa-1,4-diene-1,4-dicarbonitrile has a molecular weight of 249.07 g/mol, XLogP of 2.05, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3,6-diimino-5-methylcyclohexa-1,4-diene-1,4-dicarbonitrile is sourced from PubChem (CID 21218267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).