cis-(1S,2S)-2-bromo-1-methylcyclohexan-1-ol

C7H13BrO — CID 129404972

IUPACcis-(1S,2S)-2-bromo-1-methylcyclohexan-1-ol
SMILESC[C@]1(O)CCCC[C@@H]1Br
InChIInChI=1S/C7H13BrO/c1-7(9)5-3-2-4-6(7)8/h6,9H,2-5H2,1H3/t6-,7-/m0/s1
InChIKeyAEQDNPUUEODZSO-BQBZGAKWSA-N
MW193.08 g/mol
LogP2.07
Rot. Bonds

About cis-(1S,2S)-2-bromo-1-methylcyclohexan-1-ol

cis-(1S,2S)-2-bromo-1-methylcyclohexan-1-ol (PubChem CID 129404972) has the molecular formula C7H13BrO and a molecular weight of 193.08 g/mol. Its IUPAC name is cis-(1S,2S)-2-bromo-1-methylcyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1S,2S)-2-bromo-1-methylcyclohexan-1-ol
PubChem CID129404972
Molecular FormulaC7H13BrO
Molecular Weight193.08 g/mol
Exact Mass192.01
IUPAC Namecis-(1S,2S)-2-bromo-1-methylcyclohexan-1-ol
SMILESC[C@]1(O)CCCC[C@@H]1Br
InChIInChI=1S/C7H13BrO/c1-7(9)5-3-2-4-6(7)8/h6,9H,2-5H2,1H3/t6-,7-/m0/s1
InChIKeyAEQDNPUUEODZSO-BQBZGAKWSA-N
XLogP2.07
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.08
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

cis-(1R,2R)-2-bromo-1-fluoro-1-methylcyclohexane
CID 14433718
trans-(1S,2R)-2-amino-1-methylcyclohexan-1-ol
CID 10964528
1,2-dibromo-1-methylcyclooctane
CID 18443823
cis-(1S,2S)-2-chloro-1-methylcyclohexan-1-ol
CID 93341086
cis-(1S,2S)-1-methyl-2-(methylamino)cyclohexan-1-ol
CID 138485251
trans-(1R,2R)-2-tert-butyl-1-methylcyclohexan-1-ol
CID 23305114
1-methyl-2-(methylamino)cyclohexan-1-ol;dihydrochloride
CID 69200571
2-[(dimethylamino)methyl]-1-methylcyclohexan-1-ol
CID 3028098
(1R)-2-(aminomethyl)-1-methylcyclohexan-1-ol;hydrochloride
CID 155887959
2,2,3,3,4-pentabromocyclododecane-1,1-diol
CID 155920368
(2S)-1-methyl-2-(propan-2-ylamino)cyclohexan-1-ol
CID 155141541
cis-(1R,2R)-1-methyl-2-pyrrolidin-1-ylcyclohexan-1-ol
CID 101409360

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-bromo-1-methylcyclohexan-1-ol?
The IUPAC name of cis-(1S,2S)-2-bromo-1-methylcyclohexan-1-ol (CID 129404972) is cis-(1S,2S)-2-bromo-1-methylcyclohexan-1-ol.
What is the SMILES notation for cis-(1S,2S)-2-bromo-1-methylcyclohexan-1-ol?
The canonical SMILES for cis-(1S,2S)-2-bromo-1-methylcyclohexan-1-ol is C[C@]1(O)CCCC[C@@H]1Br.
What is the InChIKey of cis-(1S,2S)-2-bromo-1-methylcyclohexan-1-ol?
The InChIKey is AEQDNPUUEODZSO-BQBZGAKWSA-N. The full InChI is InChI=1S/C7H13BrO/c1-7(9)5-3-2-4-6(7)8/h6,9H,2-5H2,1H3/t6-,7-/m0/s1.
What are the key properties of cis-(1S,2S)-2-bromo-1-methylcyclohexan-1-ol?
cis-(1S,2S)-2-bromo-1-methylcyclohexan-1-ol has a molecular weight of 193.08 g/mol, XLogP of 2.07, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-bromo-1-methylcyclohexan-1-ol is sourced from PubChem (CID 129404972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).