1-[(2R)-1-bromopropan-2-yl]cyclohexa-1,3-diene

C9H13Br — CID 10921559

IUPAC1-[(2R)-1-bromopropan-2-yl]cyclohexa-1,3-diene
SMILESC[C@@H](CBr)C1=CC=CCC1
InChIInChI=1S/C9H13Br/c1-8(7-10)9-5-3-2-4-6-9/h2-3,5,8H,4,6-7H2,1H3/t8-/m0/s1
InChIKeyHYIPSCQBPSULMO-QMMMGPOBSA-N
MW201.11 g/mol
LogP3.29
Rot. Bonds2

About 1-[(2R)-1-bromopropan-2-yl]cyclohexa-1,3-diene

1-[(2R)-1-bromopropan-2-yl]cyclohexa-1,3-diene (PubChem CID 10921559) has the molecular formula C9H13Br and a molecular weight of 201.11 g/mol. Its IUPAC name is 1-[(2R)-1-bromopropan-2-yl]cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-[(2R)-1-bromopropan-2-yl]cyclohexa-1,3-diene
PubChem CID10921559
Molecular FormulaC9H13Br
Molecular Weight201.11 g/mol
Exact Mass200.02
IUPAC Name1-[(2R)-1-bromopropan-2-yl]cyclohexa-1,3-diene
SMILESC[C@@H](CBr)C1=CC=CCC1
InChIInChI=1S/C9H13Br/c1-8(7-10)9-5-3-2-4-6-9/h2-3,5,8H,4,6-7H2,1H3/t8-/m0/s1
InChIKeyHYIPSCQBPSULMO-QMMMGPOBSA-N
XLogP3.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.11
LogP ≤ 53.29
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

2-cyclohexa-1,3-dien-1-ylpropan-1-ol
CID 118601022
3-cyclohexa-1,3-dien-1-ylbutan-1-ol
CID 123563743
1-(2,2-dimethylpentan-3-yl)cyclohexa-1,3-diene;ethane
CID 172627544
1-butan-2-ylcyclohexa-1,3-diene;toluene;1,4-xylene
CID 144821200
4-[4-[(2R)-2-cyclohexa-1,3-dien-1-ylpropyl]phenyl]benzaldehyde
CID 89277097
1-cyclohexa-1,3-dien-1-yl-2-methoxyethanol
CID 173164220
1-cyclohexa-1,3-dien-1-yl-2-(trimethyl-λ4-sulfanyl)ethanol
CID 123682573
1-cyclohexa-1,3-dien-1-ylethylbenzene;osmium
CID 145295082
1-bromocyclohexa-1,3-diene;ethane
CID 142165944
1-propan-2-ylcyclohepta-1,3-diene
CID 20800715
1-[1-(4-methylcyclohex-2-en-1-yl)ethyl]cyclohexa-1,3-diene
CID 163877392
ethane;1-methylcyclohexa-1,3-diene
CID 91025584

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-bromopropan-2-yl]cyclohexa-1,3-diene?
The IUPAC name of 1-[(2R)-1-bromopropan-2-yl]cyclohexa-1,3-diene (CID 10921559) is 1-[(2R)-1-bromopropan-2-yl]cyclohexa-1,3-diene.
What is the SMILES notation for 1-[(2R)-1-bromopropan-2-yl]cyclohexa-1,3-diene?
The canonical SMILES for 1-[(2R)-1-bromopropan-2-yl]cyclohexa-1,3-diene is C[C@@H](CBr)C1=CC=CCC1.
What is the InChIKey of 1-[(2R)-1-bromopropan-2-yl]cyclohexa-1,3-diene?
The InChIKey is HYIPSCQBPSULMO-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H13Br/c1-8(7-10)9-5-3-2-4-6-9/h2-3,5,8H,4,6-7H2,1H3/t8-/m0/s1.
What are the key properties of 1-[(2R)-1-bromopropan-2-yl]cyclohexa-1,3-diene?
1-[(2R)-1-bromopropan-2-yl]cyclohexa-1,3-diene has a molecular weight of 201.11 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-bromopropan-2-yl]cyclohexa-1,3-diene is sourced from PubChem (CID 10921559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).