trans-(1R,2R)-2-(2,2-dibromoethenyl)-1-methyl-1-prop-1-ynylcyclohexane

C12H16Br2 — CID 118261073

IUPACtrans-(1R,2R)-2-(2,2-dibromoethenyl)-1-methyl-1-prop-1-ynylcyclohexane
SMILESCC#C[C@@]1(CCCC[C@@H]1C=C(Br)Br)C
InChIInChI=1S/C12H16Br2/c1-3-7-12(2)8-5-4-6-10(12)9-11(13)14/h9-10H,4-6,8H2,1-2H3/t10-,12-/m1/s1
InChIKeyJIJPXZRLXAWNAQ-ZYHUDNBSSA-N
MW320.06 g/mol
LogP5.70
Rot. Bonds2

About trans-(1R,2R)-2-(2,2-dibromoethenyl)-1-methyl-1-prop-1-ynylcyclohexane

trans-(1R,2R)-2-(2,2-dibromoethenyl)-1-methyl-1-prop-1-ynylcyclohexane (PubChem CID 118261073) has the molecular formula C12H16Br2 and a molecular weight of 320.06 g/mol. Its IUPAC name is trans-(1R,2R)-2-(2,2-dibromoethenyl)-1-methyl-1-prop-1-ynylcyclohexane.

Molecular Properties

Compound Nametrans-(1R,2R)-2-(2,2-dibromoethenyl)-1-methyl-1-prop-1-ynylcyclohexane
PubChem CID118261073
Molecular FormulaC12H16Br2
Molecular Weight320.06 g/mol
Exact Mass319.96
IUPAC Nametrans-(1R,2R)-2-(2,2-dibromoethenyl)-1-methyl-1-prop-1-ynylcyclohexane
SMILESCC#C[C@@]1(CCCC[C@@H]1C=C(Br)Br)C
InChIInChI=1S/C12H16Br2/c1-3-7-12(2)8-5-4-6-10(12)9-11(13)14/h9-10H,4-6,8H2,1-2H3/t10-,12-/m1/s1
InChIKeyJIJPXZRLXAWNAQ-ZYHUDNBSSA-N
XLogP5.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity288

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.06
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R,2R)-2-(2,2-dibromoethenyl)-1-methylcyclohexyl]ethynyl-triethylsilane
CID 140681351
1-(2,2-Dibromoethenyl)-1-propylcyclohexane
CID 174402316
4,4-Dibromobut-3-en-2-ylcyclohexane
CID 10494125
trans-(1R,2S)-1-ethenyl-2-hept-2-ynyl-1-methylcyclohexane
CID 11113881
1-Tert-butyl-4-(2,2-dibromoethenyl)cyclohexane
CID 130532188

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-(2,2-dibromoethenyl)-1-methyl-1-prop-1-ynylcyclohexane?
The IUPAC name of trans-(1R,2R)-2-(2,2-dibromoethenyl)-1-methyl-1-prop-1-ynylcyclohexane (CID 118261073) is trans-(1R,2R)-2-(2,2-dibromoethenyl)-1-methyl-1-prop-1-ynylcyclohexane.
What is the SMILES notation for trans-(1R,2R)-2-(2,2-dibromoethenyl)-1-methyl-1-prop-1-ynylcyclohexane?
The canonical SMILES for trans-(1R,2R)-2-(2,2-dibromoethenyl)-1-methyl-1-prop-1-ynylcyclohexane is CC#C[C@@]1(CCCC[C@@H]1C=C(Br)Br)C.
What is the InChIKey of trans-(1R,2R)-2-(2,2-dibromoethenyl)-1-methyl-1-prop-1-ynylcyclohexane?
The InChIKey is JIJPXZRLXAWNAQ-ZYHUDNBSSA-N. The full InChI is InChI=1S/C12H16Br2/c1-3-7-12(2)8-5-4-6-10(12)9-11(13)14/h9-10H,4-6,8H2,1-2H3/t10-,12-/m1/s1.
What are the key properties of trans-(1R,2R)-2-(2,2-dibromoethenyl)-1-methyl-1-prop-1-ynylcyclohexane?
trans-(1R,2R)-2-(2,2-dibromoethenyl)-1-methyl-1-prop-1-ynylcyclohexane has a molecular weight of 320.06 g/mol, XLogP of 5.70, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-(2,2-dibromoethenyl)-1-methyl-1-prop-1-ynylcyclohexane is sourced from PubChem (CID 118261073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).