(1S,4R,5R)-5-(4-bromo-4-methylpent-2-ynyl)-1,2,3,4,7,7-hexachlorobicyclo[2.2.1]hept-2-ene

C13H11BrCl6 — CID 134932084

IUPAC(1S,4R,5R)-5-(4-bromo-4-methylpent-2-ynyl)-1,2,3,4,7,7-hexachlorobicyclo[2.2.1]hept-2-ene
SMILESCC(C)(Br)C#CC[C@@H]1C[C@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl
InChIInChI=1S/C13H11BrCl6/c1-10(2,14)5-3-4-7-6-11(17)8(15)9(16)12(7,18)13(11,19)20/h7H,4,6H2,1-2H3/t7-,11+,12-/m1/s1
InChIKeyCTCCOMQRCUVXQN-VSYUYLJXSA-N
MW459.85 g/mol
LogP6.41
Rot. Bonds1

About (1S,4R,5R)-5-(4-bromo-4-methylpent-2-ynyl)-1,2,3,4,7,7-hexachlorobicyclo[2.2.1]hept-2-ene

(1S,4R,5R)-5-(4-bromo-4-methylpent-2-ynyl)-1,2,3,4,7,7-hexachlorobicyclo[2.2.1]hept-2-ene (PubChem CID 134932084) has the molecular formula C13H11BrCl6 and a molecular weight of 459.85 g/mol. Its IUPAC name is (1S,4R,5R)-5-(4-bromo-4-methylpent-2-ynyl)-1,2,3,4,7,7-hexachlorobicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name(1S,4R,5R)-5-(4-bromo-4-methylpent-2-ynyl)-1,2,3,4,7,7-hexachlorobicyclo[2.2.1]hept-2-ene
PubChem CID134932084
Molecular FormulaC13H11BrCl6
Molecular Weight459.85 g/mol
Exact Mass455.82
IUPAC Name(1S,4R,5R)-5-(4-bromo-4-methylpent-2-ynyl)-1,2,3,4,7,7-hexachlorobicyclo[2.2.1]hept-2-ene
SMILESCC(C)(Br)C#CC[C@@H]1C[C@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl
InChIInChI=1S/C13H11BrCl6/c1-10(2,14)5-3-4-7-6-11(17)8(15)9(16)12(7,18)13(11,19)20/h7H,4,6H2,1-2H3/t7-,11+,12-/m1/s1
InChIKeyCTCCOMQRCUVXQN-VSYUYLJXSA-N
XLogP6.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.85
LogP ≤ 56.41
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

5-[(1S,2R,4S)-1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl]-2-methylpent-3-yn-2-ol
CID 98615662
2-[[5-(1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl)-2-methylpent-3-yn-2-yl]oxymethyl]oxirane
CID 12577000
1,2,3,4,7,7-hexachloro-5-(chloromethyl)bicyclo[2.2.1]hept-2-ene
CID 134996065
5-(1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl)-2-methylpent-3-en-2-ol
CID 4250145
(1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-[(2R)-3,3-dimethylbutan-2-yl]bicyclo[2.2.1]hept-2-ene
CID 10524118
(1S,4R,5R)-1,2,3,4,5,7,7-heptachlorobicyclo[2.2.1]hept-2-ene
CID 21117279
(1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-[(2R)-3-methoxy-3-methylbutan-2-yl]bicyclo[2.2.1]hept-2-ene
CID 10834875
(1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-(2,3,5,6-tetrabromophenyl)bicyclo[2.2.1]hept-2-ene
CID 95858554
1,2,3,4,7,7-hexachloro-5-phenylbicyclo[2.2.1]hept-2-ene
CID 71317214
(1S,4R,5S)-1,2,3,4,7,7-hexachloro-5-phenylbicyclo[2.2.1]hept-2-ene
CID 15833145
1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2-carbaldehyde
CID 6432407
(1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-[(1S)-1-(4-methoxyphenoxy)ethyl]bicyclo[2.2.1]hept-2-ene
CID 10503747

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R)-5-(4-bromo-4-methylpent-2-ynyl)-1,2,3,4,7,7-hexachlorobicyclo[2.2.1]hept-2-ene?
The IUPAC name of (1S,4R,5R)-5-(4-bromo-4-methylpent-2-ynyl)-1,2,3,4,7,7-hexachlorobicyclo[2.2.1]hept-2-ene (CID 134932084) is (1S,4R,5R)-5-(4-bromo-4-methylpent-2-ynyl)-1,2,3,4,7,7-hexachlorobicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (1S,4R,5R)-5-(4-bromo-4-methylpent-2-ynyl)-1,2,3,4,7,7-hexachlorobicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (1S,4R,5R)-5-(4-bromo-4-methylpent-2-ynyl)-1,2,3,4,7,7-hexachlorobicyclo[2.2.1]hept-2-ene is CC(C)(Br)C#CC[C@@H]1C[C@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl.
What is the InChIKey of (1S,4R,5R)-5-(4-bromo-4-methylpent-2-ynyl)-1,2,3,4,7,7-hexachlorobicyclo[2.2.1]hept-2-ene?
The InChIKey is CTCCOMQRCUVXQN-VSYUYLJXSA-N. The full InChI is InChI=1S/C13H11BrCl6/c1-10(2,14)5-3-4-7-6-11(17)8(15)9(16)12(7,18)13(11,19)20/h7H,4,6H2,1-2H3/t7-,11+,12-/m1/s1.
What are the key properties of (1S,4R,5R)-5-(4-bromo-4-methylpent-2-ynyl)-1,2,3,4,7,7-hexachlorobicyclo[2.2.1]hept-2-ene?
(1S,4R,5R)-5-(4-bromo-4-methylpent-2-ynyl)-1,2,3,4,7,7-hexachlorobicyclo[2.2.1]hept-2-ene has a molecular weight of 459.85 g/mol, XLogP of 6.41, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R)-5-(4-bromo-4-methylpent-2-ynyl)-1,2,3,4,7,7-hexachlorobicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 134932084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).