cis-(1R,3S)-1-bromo-3-methylcyclohexane

C7H13Br — CID 12768448

IUPACcis-(1R,3S)-1-bromo-3-methylcyclohexane
SMILESC[C@H]1CCC[C@@H](Br)C1
InChIInChI=1S/C7H13Br/c1-6-3-2-4-7(8)5-6/h6-7H,2-5H2,1H3/t6-,7+/m0/s1
InChIKeyCAKVGNXMAZLDPV-NKWVEPMBSA-N
MW177.08 g/mol
LogP2.96
Rot. Bonds

About cis-(1R,3S)-1-bromo-3-methylcyclohexane

cis-(1R,3S)-1-bromo-3-methylcyclohexane (PubChem CID 12768448) has the molecular formula C7H13Br and a molecular weight of 177.08 g/mol. Its IUPAC name is cis-(1R,3S)-1-bromo-3-methylcyclohexane.

Molecular Properties

Compound Namecis-(1R,3S)-1-bromo-3-methylcyclohexane
PubChem CID12768448
Molecular FormulaC7H13Br
Molecular Weight177.08 g/mol
Exact Mass176.02
IUPAC Namecis-(1R,3S)-1-bromo-3-methylcyclohexane
SMILESC[C@H]1CCC[C@@H](Br)C1
InChIInChI=1S/C7H13Br/c1-6-3-2-4-7(8)5-6/h6-7H,2-5H2,1H3/t6-,7+/m0/s1
InChIKeyCAKVGNXMAZLDPV-NKWVEPMBSA-N
XLogP2.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.08
LogP ≤ 52.96
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

1-(3-bromocyclopentyl)-3-methylcyclohexane
CID 64506480
(1R)-1,3-dimethylcyclohexane
CID 12594306
CID 175388606
CID 175388606
1-bromo-3-methylcyclobutane
CID 14372773
cyclooctane;methylcyclobutane
CID 159456217
1,5,9,13,17,21-hexamethylcyclotetracosane
CID 164675975
cyclobutane;cyclopropane;methylcyclobutane
CID 157419563
trans-(1S,3S)-1,3-dimethylcyclooctane
CID 6427537
cyclobutane;cyclopropane;ethane;methylcyclobutane
CID 159641047
cyclobutane;ethane;methylcyclobutane
CID 158121682
methylcyclobutane;tetrakis(methylcyclopentane)
CID 160836928
1,3,5-trimethylcyclododecane
CID 123355776

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-1-bromo-3-methylcyclohexane?
The IUPAC name of cis-(1R,3S)-1-bromo-3-methylcyclohexane (CID 12768448) is cis-(1R,3S)-1-bromo-3-methylcyclohexane.
What is the SMILES notation for cis-(1R,3S)-1-bromo-3-methylcyclohexane?
The canonical SMILES for cis-(1R,3S)-1-bromo-3-methylcyclohexane is C[C@H]1CCC[C@@H](Br)C1.
What is the InChIKey of cis-(1R,3S)-1-bromo-3-methylcyclohexane?
The InChIKey is CAKVGNXMAZLDPV-NKWVEPMBSA-N. The full InChI is InChI=1S/C7H13Br/c1-6-3-2-4-7(8)5-6/h6-7H,2-5H2,1H3/t6-,7+/m0/s1.
What are the key properties of cis-(1R,3S)-1-bromo-3-methylcyclohexane?
cis-(1R,3S)-1-bromo-3-methylcyclohexane has a molecular weight of 177.08 g/mol, XLogP of 2.96, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-1-bromo-3-methylcyclohexane is sourced from PubChem (CID 12768448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).