(1S,6aS)-1,6a-dibromo-2,3,3a,4,5,6-hexahydro-1H-pentalene

C8H12Br2 — CID 101375358

IUPAC(1S,6aS)-1,6a-dibromo-2,3,3a,4,5,6-hexahydro-1H-pentalene
SMILESBr[C@H]1CCC2CCC[C@]21Br
InChIInChI=1S/C8H12Br2/c9-7-4-3-6-2-1-5-8(6,7)10/h6-7H,1-5H2/t6?,7-,8-/m0/s1
InChIKeyZLPNRJWXZNMSMO-ALKRTJFJSA-N
MW267.99 g/mol
LogP3.48
Rot. Bonds

About (1S,6aS)-1,6a-dibromo-2,3,3a,4,5,6-hexahydro-1H-pentalene

(1S,6aS)-1,6a-dibromo-2,3,3a,4,5,6-hexahydro-1H-pentalene (PubChem CID 101375358) has the molecular formula C8H12Br2 and a molecular weight of 267.99 g/mol. Its IUPAC name is (1S,6aS)-1,6a-dibromo-2,3,3a,4,5,6-hexahydro-1H-pentalene.

Molecular Properties

Compound Name(1S,6aS)-1,6a-dibromo-2,3,3a,4,5,6-hexahydro-1H-pentalene
PubChem CID101375358
Molecular FormulaC8H12Br2
Molecular Weight267.99 g/mol
Exact Mass265.93
IUPAC Name(1S,6aS)-1,6a-dibromo-2,3,3a,4,5,6-hexahydro-1H-pentalene
SMILESBr[C@H]1CCC2CCC[C@]21Br
InChIInChI=1S/C8H12Br2/c9-7-4-3-6-2-1-5-8(6,7)10/h6-7H,1-5H2/t6?,7-,8-/m0/s1
InChIKeyZLPNRJWXZNMSMO-ALKRTJFJSA-N
XLogP3.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.99
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (1S,6aS)-1,6a-dibromo-2,3,3a,4,5,6-hexahydro-1H-pentalene with MolForge

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Related Compounds

2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid
CID 70410520
(1-cyclopropylcyclopropyl)cyclopentane
CID 57169070
2-bromo-1,1-dicyclopropylcyclopropane
CID 12542072
(1R,5S,8S)-tricyclo[6.3.0.01,5]undecan-4-one
CID 12061440
1,2,2,3-tetrabromocyclohexane-1-sulfonic acid
CID 87484761
(2S,5R,6R,8S)-5-bromo-2,8-dimethyl-1,7-dioxaspiro[5.5]undecane
CID 10332947
2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxamide
CID 12962923
1-cyclohexylcyclohexane-1-carbaldehyde
CID 21479214
1,2-dibromo-1-methylcyclooctane
CID 18443823
2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol
CID 130150685
2,7-dibromotetracyclo[6.2.1.13,6.02,7]dodecane
CID 12649566
1-cyclopropylcyclopentane-1-carbaldehyde
CID 131143275

Frequently Asked Questions

What is the IUPAC name of (1S,6aS)-1,6a-dibromo-2,3,3a,4,5,6-hexahydro-1H-pentalene?
The IUPAC name of (1S,6aS)-1,6a-dibromo-2,3,3a,4,5,6-hexahydro-1H-pentalene (CID 101375358) is (1S,6aS)-1,6a-dibromo-2,3,3a,4,5,6-hexahydro-1H-pentalene.
What is the SMILES notation for (1S,6aS)-1,6a-dibromo-2,3,3a,4,5,6-hexahydro-1H-pentalene?
The canonical SMILES for (1S,6aS)-1,6a-dibromo-2,3,3a,4,5,6-hexahydro-1H-pentalene is Br[C@H]1CCC2CCC[C@]21Br.
What is the InChIKey of (1S,6aS)-1,6a-dibromo-2,3,3a,4,5,6-hexahydro-1H-pentalene?
The InChIKey is ZLPNRJWXZNMSMO-ALKRTJFJSA-N. The full InChI is InChI=1S/C8H12Br2/c9-7-4-3-6-2-1-5-8(6,7)10/h6-7H,1-5H2/t6?,7-,8-/m0/s1.
What are the key properties of (1S,6aS)-1,6a-dibromo-2,3,3a,4,5,6-hexahydro-1H-pentalene?
(1S,6aS)-1,6a-dibromo-2,3,3a,4,5,6-hexahydro-1H-pentalene has a molecular weight of 267.99 g/mol, XLogP of 3.48, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6aS)-1,6a-dibromo-2,3,3a,4,5,6-hexahydro-1H-pentalene is sourced from PubChem (CID 101375358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).