(4S,5R)-4,5-bis(bromomethyl)cyclohexene

C8H12Br2 — CID 11334660

IUPAC(4S,5R)-4,5-bis(bromomethyl)cyclohexene
SMILESBrC[C@@H]1CC=CC[C@@H]1CBr
InChIInChI=1S/C8H12Br2/c9-5-7-3-1-2-4-8(7)6-10/h1-2,7-8H,3-6H2/t7-,8+
InChIKeyDVVDZCQWTCVCFD-OCAPTIKFSA-N
MW267.99 g/mol
LogP3.36
Rot. Bonds2

About (4S,5R)-4,5-bis(bromomethyl)cyclohexene

(4S,5R)-4,5-bis(bromomethyl)cyclohexene (PubChem CID 11334660) has the molecular formula C8H12Br2 and a molecular weight of 267.99 g/mol. Its IUPAC name is (4S,5R)-4,5-bis(bromomethyl)cyclohexene.

Molecular Properties

Compound Name(4S,5R)-4,5-bis(bromomethyl)cyclohexene
PubChem CID11334660
Molecular FormulaC8H12Br2
Molecular Weight267.99 g/mol
Exact Mass265.93
IUPAC Name(4S,5R)-4,5-bis(bromomethyl)cyclohexene
SMILESBrC[C@@H]1CC=CC[C@@H]1CBr
InChIInChI=1S/C8H12Br2/c9-5-7-3-1-2-4-8(7)6-10/h1-2,7-8H,3-6H2/t7-,8+
InChIKeyDVVDZCQWTCVCFD-OCAPTIKFSA-N
XLogP3.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.99
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

CID 36936
CID 36936
CID 557023
CID 557023
CID 13865699
CID 13865699
CID 12658866
CID 12658866
CID 12924594
CID 12924594
CID 15752625
CID 15752625
CID 54346043
CID 54346043
CID 565473
CID 565473
CID 165746651
CID 165746651
CID 91487238
CID 91487238
CID 13263668
CID 13263668
CID 10443326
CID 10443326

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4,5-bis(bromomethyl)cyclohexene?
The IUPAC name of (4S,5R)-4,5-bis(bromomethyl)cyclohexene (CID 11334660) is (4S,5R)-4,5-bis(bromomethyl)cyclohexene.
What is the SMILES notation for (4S,5R)-4,5-bis(bromomethyl)cyclohexene?
The canonical SMILES for (4S,5R)-4,5-bis(bromomethyl)cyclohexene is BrC[C@@H]1CC=CC[C@@H]1CBr.
What is the InChIKey of (4S,5R)-4,5-bis(bromomethyl)cyclohexene?
The InChIKey is DVVDZCQWTCVCFD-OCAPTIKFSA-N. The full InChI is InChI=1S/C8H12Br2/c9-5-7-3-1-2-4-8(7)6-10/h1-2,7-8H,3-6H2/t7-,8+.
What are the key properties of (4S,5R)-4,5-bis(bromomethyl)cyclohexene?
(4S,5R)-4,5-bis(bromomethyl)cyclohexene has a molecular weight of 267.99 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4,5-bis(bromomethyl)cyclohexene is sourced from PubChem (CID 11334660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).