(3aS)-6-bromo-1,2,3,3a,4,5-hexahydropentalene

C8H11Br — CID 95565171

IUPAC(3aS)-6-bromo-1,2,3,3a,4,5-hexahydropentalene
SMILESBrC1=C2CCC[C@H]2CC1
InChIInChI=1S/C8H11Br/c9-8-5-4-6-2-1-3-7(6)8/h6H,1-5H2/t6-/m0/s1
InChIKeyFNCMNVJZDPKOOJ-LURJTMIESA-N
MW187.08 g/mol
LogP3.23
Rot. Bonds

About (3aS)-6-bromo-1,2,3,3a,4,5-hexahydropentalene

(3aS)-6-bromo-1,2,3,3a,4,5-hexahydropentalene (PubChem CID 95565171) has the molecular formula C8H11Br and a molecular weight of 187.08 g/mol. Its IUPAC name is (3aS)-6-bromo-1,2,3,3a,4,5-hexahydropentalene.

Molecular Properties

Compound Name(3aS)-6-bromo-1,2,3,3a,4,5-hexahydropentalene
PubChem CID95565171
Molecular FormulaC8H11Br
Molecular Weight187.08 g/mol
Exact Mass186.00
IUPAC Name(3aS)-6-bromo-1,2,3,3a,4,5-hexahydropentalene
SMILESBrC1=C2CCC[C@H]2CC1
InChIInChI=1S/C8H11Br/c9-8-5-4-6-2-1-3-7(6)8/h6H,1-5H2/t6-/m0/s1
InChIKeyFNCMNVJZDPKOOJ-LURJTMIESA-N
XLogP3.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.08
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (3aS)-6-bromo-1,2,3,3a,4,5-hexahydropentalene?
The IUPAC name of (3aS)-6-bromo-1,2,3,3a,4,5-hexahydropentalene (CID 95565171) is (3aS)-6-bromo-1,2,3,3a,4,5-hexahydropentalene.
What is the SMILES notation for (3aS)-6-bromo-1,2,3,3a,4,5-hexahydropentalene?
The canonical SMILES for (3aS)-6-bromo-1,2,3,3a,4,5-hexahydropentalene is BrC1=C2CCC[C@H]2CC1.
What is the InChIKey of (3aS)-6-bromo-1,2,3,3a,4,5-hexahydropentalene?
The InChIKey is FNCMNVJZDPKOOJ-LURJTMIESA-N. The full InChI is InChI=1S/C8H11Br/c9-8-5-4-6-2-1-3-7(6)8/h6H,1-5H2/t6-/m0/s1.
What are the key properties of (3aS)-6-bromo-1,2,3,3a,4,5-hexahydropentalene?
(3aS)-6-bromo-1,2,3,3a,4,5-hexahydropentalene has a molecular weight of 187.08 g/mol, XLogP of 3.23, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-6-bromo-1,2,3,3a,4,5-hexahydropentalene is sourced from PubChem (CID 95565171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).