(1S,4R)-2-methylbicyclo[2.2.1]hept-2-ene

C8H12 — CID 11126197

IUPAC(1S,4R)-2-methylbicyclo[2.2.1]hept-2-ene
SMILESCC1=C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C8H12/c1-6-4-7-2-3-8(6)5-7/h4,7-8H,2-3,5H2,1H3/t7-,8-/m0/s1
InChIKeyHTENSGOZPYEMCG-YUMQZZPRSA-N
MW108.18 g/mol
LogP2.36
Rot. Bonds

About (1S,4R)-2-methylbicyclo[2.2.1]hept-2-ene

(1S,4R)-2-methylbicyclo[2.2.1]hept-2-ene (PubChem CID 11126197) has the molecular formula C8H12 and a molecular weight of 108.18 g/mol. Its IUPAC name is (1S,4R)-2-methylbicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name(1S,4R)-2-methylbicyclo[2.2.1]hept-2-ene
PubChem CID11126197
Molecular FormulaC8H12
Molecular Weight108.18 g/mol
Exact Mass108.09
IUPAC Name(1S,4R)-2-methylbicyclo[2.2.1]hept-2-ene
SMILESCC1=C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C8H12/c1-6-4-7-2-3-8(6)5-7/h4,7-8H,2-3,5H2,1H3/t7-,8-/m0/s1
InChIKeyHTENSGOZPYEMCG-YUMQZZPRSA-N
XLogP2.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.18
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-2-methylbicyclo[2.2.1]hept-2-ene?
The IUPAC name of (1S,4R)-2-methylbicyclo[2.2.1]hept-2-ene (CID 11126197) is (1S,4R)-2-methylbicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (1S,4R)-2-methylbicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (1S,4R)-2-methylbicyclo[2.2.1]hept-2-ene is CC1=C[C@@H]2CC[C@H]1C2.
What is the InChIKey of (1S,4R)-2-methylbicyclo[2.2.1]hept-2-ene?
The InChIKey is HTENSGOZPYEMCG-YUMQZZPRSA-N. The full InChI is InChI=1S/C8H12/c1-6-4-7-2-3-8(6)5-7/h4,7-8H,2-3,5H2,1H3/t7-,8-/m0/s1.
What are the key properties of (1S,4R)-2-methylbicyclo[2.2.1]hept-2-ene?
(1S,4R)-2-methylbicyclo[2.2.1]hept-2-ene has a molecular weight of 108.18 g/mol, XLogP of 2.36, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-2-methylbicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 11126197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).