1,2-dibromo-1-methyl-4-(1,1,2-tribromopropan-2-yl)cyclohexane

C10H15Br5 — CID 102242408

IUPAC1,2-dibromo-1-methyl-4-(1,1,2-tribromopropan-2-yl)cyclohexane
SMILESCC1(Br)CCC(C(C)(Br)C(Br)Br)CC1Br
InChIInChI=1S/C10H15Br5/c1-9(14)4-3-6(5-7(9)11)10(2,15)8(12)13/h6-8H,3-5H2,1-2H3
InChIKeyNNOODJXBRBRSJL-UHFFFAOYSA-N
MW534.75 g/mol
LogP5.97
Rot. Bonds2

About 1,2-dibromo-1-methyl-4-(1,1,2-tribromopropan-2-yl)cyclohexane

1,2-dibromo-1-methyl-4-(1,1,2-tribromopropan-2-yl)cyclohexane (PubChem CID 102242408) has the molecular formula C10H15Br5 and a molecular weight of 534.75 g/mol. Its IUPAC name is 1,2-dibromo-1-methyl-4-(1,1,2-tribromopropan-2-yl)cyclohexane.

Molecular Properties

Compound Name1,2-dibromo-1-methyl-4-(1,1,2-tribromopropan-2-yl)cyclohexane
PubChem CID102242408
Molecular FormulaC10H15Br5
Molecular Weight534.75 g/mol
Exact Mass529.71
IUPAC Name1,2-dibromo-1-methyl-4-(1,1,2-tribromopropan-2-yl)cyclohexane
SMILESCC1(Br)CCC(C(C)(Br)C(Br)Br)CC1Br
InChIInChI=1S/C10H15Br5/c1-9(14)4-3-6(5-7(9)11)10(2,15)8(12)13/h6-8H,3-5H2,1-2H3
InChIKeyNNOODJXBRBRSJL-UHFFFAOYSA-N
XLogP5.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.75
LogP ≤ 55.97
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

(1S,2R,4S)-1,2-dibromo-4-[(2S)-1,2-dibromopropan-2-yl]-1-methylcyclohexane
CID 124934804
(1S,2R,4S)-1,2-dibromo-4-[(2R)-1,2-dibromopropan-2-yl]-1-methylcyclohexane
CID 124934803
N-[2-(3,4-dibromo-4-methylcyclohexyl)propan-2-yl]benzamide
CID 570927
(1S,2R,4S)-1,2-dibromo-1-(bromomethyl)-4-tert-butylcyclohexane
CID 101064308
1,2-dibromo-1-methylcyclooctane
CID 18443823
1,2,4-tribromo-4-(2-bromopropan-2-yl)-1-methylcyclohexane
CID 86208820
4-(2,3-dimethylbutan-2-yl)-1,1-dimethylcyclohexane
CID 142139515
(E,6R)-6-[(1R,3R,4R)-4-bromo-3-chloro-4-methylcyclohexyl]-2-methylhept-3-ene-2,6-diol
CID 162877139
3,4-dibromo-3,7,7-trimethylbicyclo[4.1.0]heptane
CID 13148708
(6R)-6-tert-butyl-3,3-dimethylcyclohexene
CID 59592096
4-[dibromo-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-1-methyl-7-oxabicyclo[4.1.0]heptane
CID 59720798
cis-(1R,2S)-4-tert-butylcyclohexane-1,2-diol
CID 59686945

Frequently Asked Questions

What is the IUPAC name of 1,2-dibromo-1-methyl-4-(1,1,2-tribromopropan-2-yl)cyclohexane?
The IUPAC name of 1,2-dibromo-1-methyl-4-(1,1,2-tribromopropan-2-yl)cyclohexane (CID 102242408) is 1,2-dibromo-1-methyl-4-(1,1,2-tribromopropan-2-yl)cyclohexane.
What is the SMILES notation for 1,2-dibromo-1-methyl-4-(1,1,2-tribromopropan-2-yl)cyclohexane?
The canonical SMILES for 1,2-dibromo-1-methyl-4-(1,1,2-tribromopropan-2-yl)cyclohexane is CC1(Br)CCC(C(C)(Br)C(Br)Br)CC1Br.
What is the InChIKey of 1,2-dibromo-1-methyl-4-(1,1,2-tribromopropan-2-yl)cyclohexane?
The InChIKey is NNOODJXBRBRSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15Br5/c1-9(14)4-3-6(5-7(9)11)10(2,15)8(12)13/h6-8H,3-5H2,1-2H3.
What are the key properties of 1,2-dibromo-1-methyl-4-(1,1,2-tribromopropan-2-yl)cyclohexane?
1,2-dibromo-1-methyl-4-(1,1,2-tribromopropan-2-yl)cyclohexane has a molecular weight of 534.75 g/mol, XLogP of 5.97, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dibromo-1-methyl-4-(1,1,2-tribromopropan-2-yl)cyclohexane is sourced from PubChem (CID 102242408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).