4-bromocyclohexa-2,4-dien-1-imine

C6H6BrN — CID 53426495

IUPAC4-bromocyclohexa-2,4-dien-1-imine
SMILES[H]/N=C1/C=CC(Br)=CC1
InChIInChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-3,8H,4H2/b8-6-
InChIKeyRCGWCPKPJRKBOI-VURMDHGXSA-N
MW172.03 g/mol
LogP2.24
Rot. Bonds

About 4-bromocyclohexa-2,4-dien-1-imine

4-bromocyclohexa-2,4-dien-1-imine (PubChem CID 53426495) has the molecular formula C6H6BrN and a molecular weight of 172.03 g/mol. Its IUPAC name is 4-bromocyclohexa-2,4-dien-1-imine.

Molecular Properties

Compound Name4-bromocyclohexa-2,4-dien-1-imine
PubChem CID53426495
Molecular FormulaC6H6BrN
Molecular Weight172.03 g/mol
Exact Mass170.97
IUPAC Name4-bromocyclohexa-2,4-dien-1-imine
SMILES[H]/N=C1/C=CC(Br)=CC1
InChIInChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-3,8H,4H2/b8-6-
InChIKeyRCGWCPKPJRKBOI-VURMDHGXSA-N
XLogP2.24
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.03
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromocyclohexa-2,4-dien-1-imine?
The IUPAC name of 4-bromocyclohexa-2,4-dien-1-imine (CID 53426495) is 4-bromocyclohexa-2,4-dien-1-imine.
What is the SMILES notation for 4-bromocyclohexa-2,4-dien-1-imine?
The canonical SMILES for 4-bromocyclohexa-2,4-dien-1-imine is [H]/N=C1/C=CC(Br)=CC1.
What is the InChIKey of 4-bromocyclohexa-2,4-dien-1-imine?
The InChIKey is RCGWCPKPJRKBOI-VURMDHGXSA-N. The full InChI is InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-3,8H,4H2/b8-6-.
What are the key properties of 4-bromocyclohexa-2,4-dien-1-imine?
4-bromocyclohexa-2,4-dien-1-imine has a molecular weight of 172.03 g/mol, XLogP of 2.24, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromocyclohexa-2,4-dien-1-imine is sourced from PubChem (CID 53426495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).