4-bromocyclohexa-2,4-diene-1-carbonitrile

C7H6BrN — CID 122535924

IUPAC4-bromocyclohexa-2,4-diene-1-carbonitrile
SMILESN#CC1C=CC(Br)=CC1
InChIInChI=1S/C7H6BrN/c8-7-3-1-6(5-9)2-4-7/h1,3-4,6H,2H2
InChIKeyZCHGSWJUKJWKKM-UHFFFAOYSA-N
MW184.04 g/mol
LogP2.36
Rot. Bonds

About 4-bromocyclohexa-2,4-diene-1-carbonitrile

4-bromocyclohexa-2,4-diene-1-carbonitrile (PubChem CID 122535924) has the molecular formula C7H6BrN and a molecular weight of 184.04 g/mol. Its IUPAC name is 4-bromocyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name4-bromocyclohexa-2,4-diene-1-carbonitrile
PubChem CID122535924
Molecular FormulaC7H6BrN
Molecular Weight184.04 g/mol
Exact Mass182.97
IUPAC Name4-bromocyclohexa-2,4-diene-1-carbonitrile
SMILESN#CC1C=CC(Br)=CC1
InChIInChI=1S/C7H6BrN/c8-7-3-1-6(5-9)2-4-7/h1,3-4,6H,2H2
InChIKeyZCHGSWJUKJWKKM-UHFFFAOYSA-N
XLogP2.36
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.04
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromocyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 4-bromocyclohexa-2,4-diene-1-carbonitrile (CID 122535924) is 4-bromocyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 4-bromocyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 4-bromocyclohexa-2,4-diene-1-carbonitrile is N#CC1C=CC(Br)=CC1.
What is the InChIKey of 4-bromocyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is ZCHGSWJUKJWKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrN/c8-7-3-1-6(5-9)2-4-7/h1,3-4,6H,2H2.
What are the key properties of 4-bromocyclohexa-2,4-diene-1-carbonitrile?
4-bromocyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 184.04 g/mol, XLogP of 2.36, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromocyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 122535924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).