1-bromo-3-(4-bromocyclohexa-1,5-dien-1-yl)benzene

C12H10Br2 — CID 145256452

IUPAC1-bromo-3-(4-bromocyclohexa-1,5-dien-1-yl)benzene
SMILESBrc1cccc(C2=CCC(Br)C=C2)c1
InChIInChI=1S/C12H10Br2/c13-11-6-4-9(5-7-11)10-2-1-3-12(14)8-10/h1-6,8,11H,7H2
InChIKeyNVPNQBWZSKGIRQ-UHFFFAOYSA-N
MW314.02 g/mol
LogP4.56
Rot. Bonds1

About 1-bromo-3-(4-bromocyclohexa-1,5-dien-1-yl)benzene

1-bromo-3-(4-bromocyclohexa-1,5-dien-1-yl)benzene (PubChem CID 145256452) has the molecular formula C12H10Br2 and a molecular weight of 314.02 g/mol. Its IUPAC name is 1-bromo-3-(4-bromocyclohexa-1,5-dien-1-yl)benzene.

Molecular Properties

Compound Name1-bromo-3-(4-bromocyclohexa-1,5-dien-1-yl)benzene
PubChem CID145256452
Molecular FormulaC12H10Br2
Molecular Weight314.02 g/mol
Exact Mass311.91
IUPAC Name1-bromo-3-(4-bromocyclohexa-1,5-dien-1-yl)benzene
SMILESBrc1cccc(C2=CCC(Br)C=C2)c1
InChIInChI=1S/C12H10Br2/c13-11-6-4-9(5-7-11)10-2-1-3-12(14)8-10/h1-6,8,11H,7H2
InChIKeyNVPNQBWZSKGIRQ-UHFFFAOYSA-N
XLogP4.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.02
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(4-bromocyclohexa-1,5-dien-1-yl)benzene?
The IUPAC name of 1-bromo-3-(4-bromocyclohexa-1,5-dien-1-yl)benzene (CID 145256452) is 1-bromo-3-(4-bromocyclohexa-1,5-dien-1-yl)benzene.
What is the SMILES notation for 1-bromo-3-(4-bromocyclohexa-1,5-dien-1-yl)benzene?
The canonical SMILES for 1-bromo-3-(4-bromocyclohexa-1,5-dien-1-yl)benzene is Brc1cccc(C2=CCC(Br)C=C2)c1.
What is the InChIKey of 1-bromo-3-(4-bromocyclohexa-1,5-dien-1-yl)benzene?
The InChIKey is NVPNQBWZSKGIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Br2/c13-11-6-4-9(5-7-11)10-2-1-3-12(14)8-10/h1-6,8,11H,7H2.
What are the key properties of 1-bromo-3-(4-bromocyclohexa-1,5-dien-1-yl)benzene?
1-bromo-3-(4-bromocyclohexa-1,5-dien-1-yl)benzene has a molecular weight of 314.02 g/mol, XLogP of 4.56, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(4-bromocyclohexa-1,5-dien-1-yl)benzene is sourced from PubChem (CID 145256452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).