cis-(1S,3S)-2-bromo-1-ethynyl-1,3-dimethylcyclopropane

C7H9Br — CID 131208160

IUPACcis-(1S,3S)-2-bromo-1-ethynyl-1,3-dimethylcyclopropane
SMILESC#C[C@@]1(C)C(Br)[C@H]1C
InChIInChI=1S/C7H9Br/c1-4-7(3)5(2)6(7)8/h1,5-6H,2-3H3/t5-,6?,7-/m1/s1
InChIKeyMHNGKIUSPWLXBI-YFBHCESUSA-N
MW173.05 g/mol
LogP2.04
Rot. Bonds

About cis-(1S,3S)-2-bromo-1-ethynyl-1,3-dimethylcyclopropane

cis-(1S,3S)-2-bromo-1-ethynyl-1,3-dimethylcyclopropane (PubChem CID 131208160) has the molecular formula C7H9Br and a molecular weight of 173.05 g/mol. Its IUPAC name is cis-(1S,3S)-2-bromo-1-ethynyl-1,3-dimethylcyclopropane.

Molecular Properties

Compound Namecis-(1S,3S)-2-bromo-1-ethynyl-1,3-dimethylcyclopropane
PubChem CID131208160
Molecular FormulaC7H9Br
Molecular Weight173.05 g/mol
Exact Mass171.99
IUPAC Namecis-(1S,3S)-2-bromo-1-ethynyl-1,3-dimethylcyclopropane
SMILESC#C[C@@]1(C)C(Br)[C@H]1C
InChIInChI=1S/C7H9Br/c1-4-7(3)5(2)6(7)8/h1,5-6H,2-3H3/t5-,6?,7-/m1/s1
InChIKeyMHNGKIUSPWLXBI-YFBHCESUSA-N
XLogP2.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.05
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1,1-difluoro-3-methylcyclopropane
CID 178201013
(2S,3S)-2-ethynyl-2,3-dimethyloxirane
CID 23262330
1,1,2,3,4,5-hexamethylcyclopentane
CID 158781984
3-bromo-6-ethynyl-2,2,6-trimethyloxane
CID 71390397
4-bromo-9-ethynyl-3-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
CID 58838707
(1S,2R,4S,6R)-2-ethynyl-5,5,6-trimethylbicyclo[2.2.1]heptan-2-ol
CID 50937774
4-ethynyl-4,5-dimethyloxathiane 2-oxide
CID 89446897
2-ethynyl-2,5-dimethyloxolane
CID 156644115
1,2,3-trimethylcyclopropan-1-ol
CID 91184731
cis-(1R,3R)-1-ethynyl-2,2,3-trimethylcyclopentan-1-ol
CID 134856059
(4S,5R)-5-ethynyl-4,5-dimethyloxolan-2-one
CID 143325335
4-ethynyl-4,5-dimethyl-1,3-dioxane
CID 71434446

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-2-bromo-1-ethynyl-1,3-dimethylcyclopropane?
The IUPAC name of cis-(1S,3S)-2-bromo-1-ethynyl-1,3-dimethylcyclopropane (CID 131208160) is cis-(1S,3S)-2-bromo-1-ethynyl-1,3-dimethylcyclopropane.
What is the SMILES notation for cis-(1S,3S)-2-bromo-1-ethynyl-1,3-dimethylcyclopropane?
The canonical SMILES for cis-(1S,3S)-2-bromo-1-ethynyl-1,3-dimethylcyclopropane is C#C[C@@]1(C)C(Br)[C@H]1C.
What is the InChIKey of cis-(1S,3S)-2-bromo-1-ethynyl-1,3-dimethylcyclopropane?
The InChIKey is MHNGKIUSPWLXBI-YFBHCESUSA-N. The full InChI is InChI=1S/C7H9Br/c1-4-7(3)5(2)6(7)8/h1,5-6H,2-3H3/t5-,6?,7-/m1/s1.
What are the key properties of cis-(1S,3S)-2-bromo-1-ethynyl-1,3-dimethylcyclopropane?
cis-(1S,3S)-2-bromo-1-ethynyl-1,3-dimethylcyclopropane has a molecular weight of 173.05 g/mol, XLogP of 2.04, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S)-2-bromo-1-ethynyl-1,3-dimethylcyclopropane is sourced from PubChem (CID 131208160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).