(4S,5R)-5-bromo-4-chloro-1-[(E)-2-chloroethenyl]-2,4-dimethylcyclohexene

C10H13BrCl2 — CID 162891352

IUPAC(4S,5R)-5-bromo-4-chloro-1-[(E)-2-chloroethenyl]-2,4-dimethylcyclohexene
SMILESCC1=C(/C=C/Cl)C[C@@H](Br)[C@@](C)(Cl)C1
InChIInChI=1S/C10H13BrCl2/c1-7-6-10(2,13)9(11)5-8(7)3-4-12/h3-4,9H,5-6H2,1-2H3/b4-3+/t9-,10+/m1/s1
InChIKeyVUTYPBUUSNGOML-OKWQPMOJSA-N
MW284.02 g/mol
LogP4.61
Rot. Bonds1

About (4S,5R)-5-bromo-4-chloro-1-[(E)-2-chloroethenyl]-2,4-dimethylcyclohexene

(4S,5R)-5-bromo-4-chloro-1-[(E)-2-chloroethenyl]-2,4-dimethylcyclohexene (PubChem CID 162891352) has the molecular formula C10H13BrCl2 and a molecular weight of 284.02 g/mol. Its IUPAC name is (4S,5R)-5-bromo-4-chloro-1-[(E)-2-chloroethenyl]-2,4-dimethylcyclohexene.

Molecular Properties

Compound Name(4S,5R)-5-bromo-4-chloro-1-[(E)-2-chloroethenyl]-2,4-dimethylcyclohexene
PubChem CID162891352
Molecular FormulaC10H13BrCl2
Molecular Weight284.02 g/mol
Exact Mass281.96
IUPAC Name(4S,5R)-5-bromo-4-chloro-1-[(E)-2-chloroethenyl]-2,4-dimethylcyclohexene
SMILESCC1=C(/C=C/Cl)C[C@@H](Br)[C@@](C)(Cl)C1
InChIInChI=1S/C10H13BrCl2/c1-7-6-10(2,13)9(11)5-8(7)3-4-12/h3-4,9H,5-6H2,1-2H3/b4-3+/t9-,10+/m1/s1
InChIKeyVUTYPBUUSNGOML-OKWQPMOJSA-N
XLogP4.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.02
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3-chloro-6-(2-chloroethenyl)-1,3-dimethyl-7-oxabicyclo[4.1.0]heptane
CID 73193676
4,4-dichloro-1,2-dimethylcyclopentene
CID 13433963
2,7,9,14-tetrabromo-3,3,6,6,10,10,13,13-octamethylcyclotetradecane-1,8-dione
CID 102211526
3,5-dichloro-1,5-dimethylcyclohexa-1,3-diene
CID 89233465
(2S,4R,5R)-2-bromo-1-(bromomethyl)-1,4-dichloro-5-[(E)-2-chloroethenyl]-5-methylcyclohexane
CID 101219712
(1S,6S)-3,4,6-trimethylcyclohex-3-ene-1-carbaldehyde
CID 7077317
2,4-dimethylcyclohexene-1-carbaldehyde
CID 23505473
(3R,4S,6S,9Z)-4-bromo-9-(chloromethylidene)-3-hydroxy-5,5-dimethyl-1-methylidenespiro[5.5]undecan-10-one
CID 102233552
cis-(3R,4R)-4-chloro-3-[(E)-2-chloroethenyl]-3-methylcyclohexan-1-one
CID 134987345
(2S,3S,5R)-5-bromo-3-chloro-2-[(E)-2-chloroethenyl]-2,6,6-trimethyloxane
CID 163057023
(6S)-4,10-dibromo-9-chloro-1,5,5,9-tetramethylspiro[5.5]undeca-1,3-diene
CID 163191762
5-methyl-5-(2-methylcyclopropyl)pyrazolidin-3-one
CID 164646993

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-bromo-4-chloro-1-[(E)-2-chloroethenyl]-2,4-dimethylcyclohexene?
The IUPAC name of (4S,5R)-5-bromo-4-chloro-1-[(E)-2-chloroethenyl]-2,4-dimethylcyclohexene (CID 162891352) is (4S,5R)-5-bromo-4-chloro-1-[(E)-2-chloroethenyl]-2,4-dimethylcyclohexene.
What is the SMILES notation for (4S,5R)-5-bromo-4-chloro-1-[(E)-2-chloroethenyl]-2,4-dimethylcyclohexene?
The canonical SMILES for (4S,5R)-5-bromo-4-chloro-1-[(E)-2-chloroethenyl]-2,4-dimethylcyclohexene is CC1=C(/C=C/Cl)C[C@@H](Br)[C@@](C)(Cl)C1.
What is the InChIKey of (4S,5R)-5-bromo-4-chloro-1-[(E)-2-chloroethenyl]-2,4-dimethylcyclohexene?
The InChIKey is VUTYPBUUSNGOML-OKWQPMOJSA-N. The full InChI is InChI=1S/C10H13BrCl2/c1-7-6-10(2,13)9(11)5-8(7)3-4-12/h3-4,9H,5-6H2,1-2H3/b4-3+/t9-,10+/m1/s1.
What are the key properties of (4S,5R)-5-bromo-4-chloro-1-[(E)-2-chloroethenyl]-2,4-dimethylcyclohexene?
(4S,5R)-5-bromo-4-chloro-1-[(E)-2-chloroethenyl]-2,4-dimethylcyclohexene has a molecular weight of 284.02 g/mol, XLogP of 4.61, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-bromo-4-chloro-1-[(E)-2-chloroethenyl]-2,4-dimethylcyclohexene is sourced from PubChem (CID 162891352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).