6-amino-6-bromo-2-chlorocyclohexa-2,4-diene-1-carbonitrile

C7H6BrClN2 — CID 70487041

IUPAC6-amino-6-bromo-2-chlorocyclohexa-2,4-diene-1-carbonitrile
SMILESN#CC1C(Cl)=CC=CC1(N)Br
InChIInChI=1S/C7H6BrClN2/c8-7(11)3-1-2-6(9)5(7)4-10/h1-3,5H,11H2
InChIKeyJFMFJACCZGUVAO-UHFFFAOYSA-N
MW233.50 g/mol
LogP1.87
Rot. Bonds

About 6-amino-6-bromo-2-chlorocyclohexa-2,4-diene-1-carbonitrile

6-amino-6-bromo-2-chlorocyclohexa-2,4-diene-1-carbonitrile (PubChem CID 70487041) has the molecular formula C7H6BrClN2 and a molecular weight of 233.50 g/mol. Its IUPAC name is 6-amino-6-bromo-2-chlorocyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name6-amino-6-bromo-2-chlorocyclohexa-2,4-diene-1-carbonitrile
PubChem CID70487041
Molecular FormulaC7H6BrClN2
Molecular Weight233.50 g/mol
Exact Mass231.94
IUPAC Name6-amino-6-bromo-2-chlorocyclohexa-2,4-diene-1-carbonitrile
SMILESN#CC1C(Cl)=CC=CC1(N)Br
InChIInChI=1S/C7H6BrClN2/c8-7(11)3-1-2-6(9)5(7)4-10/h1-3,5H,11H2
InChIKeyJFMFJACCZGUVAO-UHFFFAOYSA-N
XLogP1.87
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.50
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-6-bromo-2-chlorocyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 6-amino-6-bromo-2-chlorocyclohexa-2,4-diene-1-carbonitrile (CID 70487041) is 6-amino-6-bromo-2-chlorocyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 6-amino-6-bromo-2-chlorocyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 6-amino-6-bromo-2-chlorocyclohexa-2,4-diene-1-carbonitrile is N#CC1C(Cl)=CC=CC1(N)Br.
What is the InChIKey of 6-amino-6-bromo-2-chlorocyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is JFMFJACCZGUVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrClN2/c8-7(11)3-1-2-6(9)5(7)4-10/h1-3,5H,11H2.
What are the key properties of 6-amino-6-bromo-2-chlorocyclohexa-2,4-diene-1-carbonitrile?
6-amino-6-bromo-2-chlorocyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 233.50 g/mol, XLogP of 1.87, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-6-bromo-2-chlorocyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 70487041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).