(1S,4R)-5-methylbicyclo[2.1.1]hexane

C7H12 — CID 154518789

IUPAC(1S,4R)-5-methylbicyclo[2.1.1]hexane
SMILESCC1[C@@H]2CC[C@H]1C2
InChIInChI=1S/C7H12/c1-5-6-2-3-7(5)4-6/h5-7H,2-4H2,1H3/t5?,6-,7+
InChIKeyJMPQQXWPKDTARU-DGUCWDHESA-N
MW96.17 g/mol
LogP2.05
Rot. Bonds

About (1S,4R)-5-methylbicyclo[2.1.1]hexane

(1S,4R)-5-methylbicyclo[2.1.1]hexane (PubChem CID 154518789) has the molecular formula C7H12 and a molecular weight of 96.17 g/mol. Its IUPAC name is (1S,4R)-5-methylbicyclo[2.1.1]hexane.

Molecular Properties

Compound Name(1S,4R)-5-methylbicyclo[2.1.1]hexane
PubChem CID154518789
Molecular FormulaC7H12
Molecular Weight96.17 g/mol
Exact Mass96.09
IUPAC Name(1S,4R)-5-methylbicyclo[2.1.1]hexane
SMILESCC1[C@@H]2CC[C@H]1C2
InChIInChI=1S/C7H12/c1-5-6-2-3-7(5)4-6/h5-7H,2-4H2,1H3/t5?,6-,7+
InChIKeyJMPQQXWPKDTARU-DGUCWDHESA-N
XLogP2.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50096.17
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

(1R,3R,4S)-2,3-dimethylbicyclo[2.2.1]heptane
CID 163414856
(1R,3S,4S)-2,3-dimethylbicyclo[2.2.1]heptane
CID 91107187
2,3-dimethylbicyclo[2.2.1]heptane;methoxymethane
CID 123361313
(1S,2S,3S,4S)-3-methylbicyclo[2.2.1]heptan-2-ol
CID 131155983
N,3-dimethylbicyclo[2.2.1]heptan-2-amine;hydrochloride
CID 138397495
(1R,3R,6R,8R)-tricyclo[4.4.0.03,8]decane
CID 91618084
(2R,6R)-tricyclo[4.2.1.12,5]decane
CID 134081586
(1R,4S)-2-methyl-3-propylbicyclo[2.2.1]heptane
CID 58729228
(1S,2R,3R,4S)-3-methylbicyclo[2.2.1]heptane-2-carbaldehyde
CID 131122970
2,3-dimethylbicyclo[2.2.1]heptane;bis(2,3,5-trimethylbicyclo[2.2.1]heptane)
CID 160833489
2-methyl-3-(2-methylpropyl)bicyclo[2.2.1]heptane
CID 59941268
(1R,2R,3S,4R)-3-methylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 130765151

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-5-methylbicyclo[2.1.1]hexane?
The IUPAC name of (1S,4R)-5-methylbicyclo[2.1.1]hexane (CID 154518789) is (1S,4R)-5-methylbicyclo[2.1.1]hexane.
What is the SMILES notation for (1S,4R)-5-methylbicyclo[2.1.1]hexane?
The canonical SMILES for (1S,4R)-5-methylbicyclo[2.1.1]hexane is CC1[C@@H]2CC[C@H]1C2.
What is the InChIKey of (1S,4R)-5-methylbicyclo[2.1.1]hexane?
The InChIKey is JMPQQXWPKDTARU-DGUCWDHESA-N. The full InChI is InChI=1S/C7H12/c1-5-6-2-3-7(5)4-6/h5-7H,2-4H2,1H3/t5?,6-,7+.
What are the key properties of (1S,4R)-5-methylbicyclo[2.1.1]hexane?
(1S,4R)-5-methylbicyclo[2.1.1]hexane has a molecular weight of 96.17 g/mol, XLogP of 2.05, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-5-methylbicyclo[2.1.1]hexane is sourced from PubChem (CID 154518789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).